From 38fa6e24e4384ede11efbc433e47540e4b0bc950 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 9 Oct 2024 12:46:56 +0200 Subject: [PATCH 01/21] first draft of martinize2 command tutorials --- doc/source/index.rst | 1 + .../martinize2_tutorials/basic_usage.rst | 80 +++++++++++++++ .../martinize2_tutorials/elastic_examples.png | Bin 0 -> 256231 bytes .../martinize2_tutorials/elastic_networks.rst | 92 ++++++++++++++++++ doc/source/martinize2_tutorials/go_models.rst | 85 ++++++++++++++++ doc/source/martinize2_tutorials/index.rst | 15 +++ doc/source/martinize2_tutorials/mutmod.rst | 49 ++++++++++ .../martinize2_tutorials/water_biasing.rst | 69 +++++++++++++ 8 files changed, 391 insertions(+) create mode 100644 doc/source/martinize2_tutorials/basic_usage.rst create mode 100644 doc/source/martinize2_tutorials/elastic_examples.png create mode 100644 doc/source/martinize2_tutorials/elastic_networks.rst create mode 100644 doc/source/martinize2_tutorials/go_models.rst create mode 100644 doc/source/martinize2_tutorials/index.rst create mode 100644 doc/source/martinize2_tutorials/mutmod.rst create mode 100644 doc/source/martinize2_tutorials/water_biasing.rst diff --git a/doc/source/index.rst b/doc/source/index.rst index f9a81788c..a52c6fa7e 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -16,6 +16,7 @@ Welcome to VerMoUTH's documentation! file_formats tutorials/index api/modules + martinize2_tutorials/index Indices and tables diff --git a/doc/source/martinize2_tutorials/basic_usage.rst b/doc/source/martinize2_tutorials/basic_usage.rst new file mode 100644 index 000000000..eb1017d4e --- /dev/null +++ b/doc/source/martinize2_tutorials/basic_usage.rst @@ -0,0 +1,80 @@ +========== +Basic usage +========== + +Overly basic usage +================== + +Without any other additions, ``martinize2`` can take your protein, and make a ready coarse +grained model with some martini +forcefield: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb`` + +This command will (try) and convert your protein from the atomistic input to one +in the Martini3 force field. + +Other force fields are available to convert your protein to. To view them you +can use ``martinize2 -list-ff``. + +Minimal physical reality usage +==== + +Our knowledge of proteins and Martini tells us that we need to add some more +information to the topology to account for secondary structure. + +Let martinize2 deal with secondary structure for you +---- + +Martinize2 can deal with secondary structure intelligently using dssp in one of two ways: + +1) Use a dssp executable installed on your machine +2) Use the dssp implementation in `mdtraj `_ + +To explain these more: + +1) If you have dssp installed locally, note that martinize2 is only validated for particular versions of dssp. + If a non-validated version is used, a warning will be raised and nothing is written. + If you know what you're doing and are confident with what's been produced, you can override the warning + with the ``-maxwarn`` flag. Otherwise, dssp can be used using the ``-dssp`` flag in martinize. + + Where you have a local installation, replace ``/path/to/dssp`` in the following command with the + location of your installation: + + ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp /path/to/dssp`` + +2) If you have `mdtraj `_ installed in + your python environment, the ``-dssp`` flag can be left blank, and martinize2 will attempt to use + dssp from there: + + ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp`` + + +User knows best +----------- + +If you already know the secondary structure of your protein and don't want to worry about +dssp calculating it correctly, the ``-ss`` flag can be used. + +The ``-ss`` flag must be one of either: + +1) The same length as the number of residues in your protein, with a dssp code for each residue +2) A single letter (eg. '``H``'), which will apply the same secondary structure parameters to your entire protein. + +For example: + +``martinize2 -f 181L_clean.pdb -o t4l_only.top -x t4l_cg.pdb -ss etcetc`` + +will use the ``etcetc`` dssp formatted string that the user provides to specify how the secondary structure is +treated, which must contain the same number of characters as the residues you have in the protein. + + + + + + + + + + + diff --git a/doc/source/martinize2_tutorials/elastic_examples.png b/doc/source/martinize2_tutorials/elastic_examples.png new file mode 100644 index 0000000000000000000000000000000000000000..c3539be3b51e04cad3fe3d20541c192c7d135003 GIT binary patch literal 256231 zcmeFZcT|(#`z;vkO0yvyR6qm-kzNE8M5H5Cx`@=!AwfDSf^_N9rPmO82~`nLkWLa> zf^-N3q<6R{e!gYy@2)j}&#alO^-5kO$th3Sdq2-fu!fofnTrKP)y&Pw&e6@z=G9HOg^R0=qk|xyINyVN zH?7^=oLnXD-?#tIAMiQ4Slu6_U%3U|BKMda~A=nrZU1QBQe=ZmiZU>_IynKl4?Ik=HTZmRcfG$*QuavK@U#R5KC+9?3qt zc`M^R`Aa)HJ0s^Bv==MPX7uRjmic9oTI24p?42c#!)LCDy)-1H^uVwAG*^n6F?-S^ 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zSB8Z$jLP_pQ{Ova+Aex_x<}eFTJlH>LWGD*Ym^CC%ynR6SL=2 zEo%57AUK5^!K`@cof3|~i<4sY;Qgu3gM)d9!2t^Nx@*dTOr8AdKi}#IVhn_!#ksRk z-YK`44J?MKlBti+^wd;Q2!U-b^BO6Qsy&G4v78{)Xb%^G844-}QNN(M_eFt|BazNK z7C^tY#ms}{8odiBcjG;lw&2qwZywT4p+2(!(wUfy@*IMwCzt1b_>4DCRI&}6koHEm zqjo*`(&#AOvG^x}`ZOeg=IZeeuZzR~{PBB$5#To0ksS)D8^pQcSJ#+BMD7CK$JLLX zcuxJ&yXbYA)zC0}h=PuS61xKKP!4jpY=8(J&%0@lE_&p#ujiCdqi^)5E&~{Dl|TSe z)`I-wbSh#AT|Z1ac4pId3$lFOz7p@g_u#g9;cKr4V$6lg%9zCDrY~)e3vfHaPBh|U zfhfxw{rrhJNue_AKM$l03m~v`tX#x$B5WbQn{FF`FpB^gwyTiXe~DOmF6Nu$W^&>emRWi4R)b5Tm+ zWh<|M=7t!?EwK~E@+R2THUF$}*?fMRV(?>pi8sIIVbRyW<^F$D3jd#Ip`_. + +Elastic networks are formed by finding contacts between protein backbone +beads within a particular cutoff distance, and applying harmonic bonds between them, +restraining them at the initial distance throughout your simulation. + +Elastic networks are applied in Martinize2 as per the section of the help:: + + + -elastic Write elastic bonds (default: False) + -ef RB_FORCE_CONSTANT + Elastic bond force constant Fc in kJ/mol/nm^2 (default: 500) + -el RB_LOWER_BOUND Elastic bond lower cutoff: F = Fc if rij < lo (default: 0) + -eu RB_UPPER_BOUND Elastic bond upper cutoff: F = 0 if rij > up (default: 0.9) + -ermd RES_MIN_DIST The minimum separation between two residues to have an RB the default value is set by the force-field. (default: None) + -ea RB_DECAY_FACTOR Elastic bond decay factor a (default: 0) + -ep RB_DECAY_POWER Elastic bond decay power p (default: 1) + -em RB_MINIMUM_FORCE Remove elastic bonds with force constant lower than this (default: 0) + -eb RB_SELECTION Comma separated list of bead names for elastic bonds (default: None) + -eunit RB_UNIT Establish what is the structural unit for the elastic network. Bonds are only created within a unit. Options are molecule, chain, + all, or aspecified region defined by resids, with followingformat: :, :... + (default: molecule) + +Let's have a look at how to combine these in more detail. + + +Basic usage +------ +Without any further consideration, an elastic network can be added to your martinize2 command easily: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -elastic`` + +which will apply the default harmonic bond constant (500 kJ/mol/nm^2) between non-successive BB beads +which are < 0.9 nm apart in space. + +NOTE! For proteins in martini 3, the default constant should be 700 kJ/mol/nm^2. Changing the default +elastic constant per force field will be fixed in future versions of martinize2. + + +Customising cutoffs +------- + +If your system requires more of a custom cutoff to better reproduce the dynamics of your protein, +the region for the force to be applied in can be customised using the ``-el`` and ``-eu`` flags: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -elastic -el 0.1 -eu 0.5`` + +In this example, the elastic network will only be applied between backbone beads which are between 0.1 and 0.5 nm +apart. + +Using decays +----- + +The strength of the elastic bond can be tuned with distance using an exponential decay function, +which uses the ``-ea`` and ``-ep`` flags as input parameters: + +.. math:: + decay = e^{(- f * ((x - l) ^p)) + +where: + +- ``l`` = lower bound (-el) +- ``f`` = decay factor (-ea) +- ``p`` = decay power (-ep) + +Combining parameters +------ + + +.. image:: elastic_examples.png + +Here we see several examples of how the strength of elastic network harmonic bonds can be tuned. + +The first example uses default parameters (albeit a shorter cutoff), such that a constant force is +applied between all backbone beads within the cutoff. + +The second and third examples use a slightly longer cutoff, and apply a gentle decay function +to the strength of the network. In the first case, the decay is applied naively, and as such its +strength decays from 0 distance. In the second case, combining the decay with a lower cutoff means that +for backbone beads that are close the elastic network strength is constand, but is lower between pairs slightly +further away. + +The fourth example shows a similar function to the second example, but with a longer cutoff and a stronger decay. +(note the form of the exponential decay above) + +The fifth example adds an additional parameter ``-em`` into the function. As described in the help, if forces are +calculated to be lower than this force, they are removed and set to zero. Note how the input values are almost identical +to the fourth example, which would otherwise get cutoff at 0.9 nm. Because the decay function reduces the force below +the minimum before the cutoff, it overrides it and the force is zeroed before the upper cutoff anyway. diff --git a/doc/source/martinize2_tutorials/go_models.rst b/doc/source/martinize2_tutorials/go_models.rst new file mode 100644 index 000000000..9b153e3ef --- /dev/null +++ b/doc/source/martinize2_tutorials/go_models.rst @@ -0,0 +1,85 @@ +======= +Go models +======= + +GoMartini is a popular method for retaining the secondary and tertiary structures of proteins originating from the lab +of `Adolfo Poma `_. In contrast to an elastic network, the Go +model enforces interactions between specific pairs of beads within a protein based on residue overlap and restricted +chemical structural unit criteria. + +The latest version of Martinize2 implements the newest version of the +`Go model `_. In this version of the Go model, interactions +are mediated through the addition of extra virtual sites on top of backbone beads in the protein. Interactions are in +the form of Lennard-Jones interactions, which are written as an extra file to be included in the protein topology. + +The Go model is described in the help:: + + Virtual site based GoMartini: + -go GO Contact map to be used for the Martini Go model. Currently, only one format is supported. See docs. (default: None) + -go-eps GO_EPS The strength of the Go model structural bias in kJ/mol. (default: 9.414) + -go-moltype GOVS_MOLTYPE + Set the name of the molecule when using Virtual Sites GoMartini. (default: molecule_0) + -go-low GO_LOW Minimum distance (nm) below which contacts are removed. (default: 0.3) + -go-up GO_UP Maximum distance (nm) above which contacts are removed. (default: 1.1) + -go-res-dist GO_RES_DIST + Minimum graph distance (similar sequence distance) below which contacts are removed. (default: 3) + +To add a Go model to your protein, the first step is to calculate the contact map of your protein by uploading it +to the `web server `_. + +The contact map is then used in your martinize2 command: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -go contact_map.out`` + + +Without any further additions, this will: + 1) Generate virtual sites with the atomname ``CA`` directly on top of all the backbone beads in your protein. + Each ``CA`` atom has an underlying atomtype (see below), which has a default name specified using the + ``-go-moltype`` flag. + 2) Use the contact map to generate a set of non-bonded parameters between specific pairs of ``CA`` atoms in your molecule + with strength 9.414 kJ/mol (changed through the ``-go-eps`` flag). + 3) Eliminate any parameters which are shorter than 0.3 nm and longer than 1.1 nm, or are closer than 3 residues in the + molecular graph. These options are flexible through the ``-go-low`` and ``-go-up`` flags. + 4) If the contact map finds any atoms within contact range defined, but are *also* within 3 residues of each other, + then the contacts are removed. This is defined through the ``-go-res-dist`` flag. + +As a result, along with the standard output of martinize2 (ie. itp files for your molecules, a generic .top file, +a coarse grained structure file), you will get two extra files: ``go_atomtypes.itp`` and ``go_nbparams.itp``. The atomtypes +file defines the new virtual sites as atoms for your system, and the nbparams file defines specific non-bonded +interactions between them. + +For example, ``go_atomtypes.itp`` looks like any other ``[ atomtypes ]`` directive:: + + [ atomtypes ] + molecule_0_1 0.0 0 A 0.00000000 0.00000000 + molecule_0_2 0.0 0 A 0.00000000 0.00000000 + molecule_0_3 0.0 0 A 0.00000000 0.00000000 + molecule_0_4 0.0 0 A 0.00000000 0.00000000 + molecule_0_5 0.0 0 A 0.00000000 0.00000000 + ... + +Similarly, ``go_nbparams.itp`` looks like any ``[ nonbond_params ]`` directive (obviously, the exact parameters here +depend on your protein):: + + [ nonbond_params ] + molecule_0_17 molecule_0_13 1 0.59354169 9.41400000 ;go bond 0.666228018941817 + molecule_0_18 molecule_0_14 1 0.53798937 9.41400000 ;go bond 0.6038726468003999 + molecule_0_19 molecule_0_15 1 0.51270658 9.41400000 ;go bond 0.5754936778307316 + molecule_0_22 molecule_0_15 1 0.73815666 9.41400000 ;go bond 0.8285528398039018 + molecule_0_22 molecule_0_18 1 0.54218134 9.41400000 ;go bond 0.6085779754055839 + molecule_0_23 molecule_0_19 1 0.53307395 9.41400000 ;go bond 0.5983552758317587 + ... + +To activate your Go model, you can simply include these files in your master ``martini_v3.0.0.itp`` file with the +following commands:: + + sed -i "s/\[ nonbond_params \]/\#ifdef GO_VIRT\n\#include \"go_atomtype.itp\"\n\#endif\n\n\[ nonbond_params \]/" martini_v3.0.0.itp + + echo -e "\n#ifdef GO_VIRT \n#include \"go-table_VirtGoSites.itp\"\n#endif" >> martini_v3.0.0.itp + +The Go model should then be usable in your simulations following the `general protein tutorial `_. +But careful! While the Go model specifies nonbonded interactions, the interactions are only defined +internally for each molecule. This means that if you have multiple copies of your Go model protein +in the system, the Go bonds are still only specified internally for each copy of the molecule, +not truly as intermolecular forces in the system as a whole. For more detail on this phenomenon, +see the paper by `Korshunova et al. `_. diff --git a/doc/source/martinize2_tutorials/index.rst b/doc/source/martinize2_tutorials/index.rst new file mode 100644 index 000000000..ee633c0db --- /dev/null +++ b/doc/source/martinize2_tutorials/index.rst @@ -0,0 +1,15 @@ +Tutorials +========= + +This page contains several examples of how martinize2 can be used to convert +proteins from atomistic to a martini3 representation. + +You can find some examples on how to use martinize 2 in the martinize-examples +repository: https://github.com/marrink-lab/martinize-examples + +.. Organize the tutorials in directories, so it's easier to keep their files + together + +.. toctree:: + basic_usage + 7_adding_modifications/index diff --git a/doc/source/martinize2_tutorials/mutmod.rst b/doc/source/martinize2_tutorials/mutmod.rst new file mode 100644 index 000000000..1e42ec24c --- /dev/null +++ b/doc/source/martinize2_tutorials/mutmod.rst @@ -0,0 +1,49 @@ +====== +Mutations and modifications +====== + +Martinize2 facilitates a powerful syntax for defining mutations and modifications to your input protein structure. +Here we'll look at some of the options for how your protein can be changed during the coarse graining process. While +chemically and structurally the two processes are different, the command line options share the same syntax. + +General syntax +==== + +For both modifications and mutations, the syntax is specified as, e.g. A-PHE45:ALA, parts of which can be eliminated +depending on what is needed. As per the documentation, this syntax can be thought of as +-:. + +Mutate a single residue +===== + +If you have a single specific residue that you want to mutate, the you can use the mutate flag. For example, if you know +your protein has a phenylalanine on chain A at resid 45 that you want to mutate to an alanine, then you can use the +command above: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA`` + +If you have additional mutations to make, then you can give the ``-mutate`` flag as many times as you want. For example, +in addition to the F45A mutation above, we have an arginine on chain B at resid 50 that should be mutated to lysine: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate B-ARG50:LYS`` + + + +Mutate all residues +====== + +If you need to simulate a protein where every instance of a particular residue has been mutated to another, you can +leave out aspects of the syntax described above. To build on the previous command, if we no longer needed just the +arginine at resid 50 on chain B to be mutated to lysine, but instead *all* instances, then we can leave out the chain +and resid of the command: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate ARG:LYS`` + +This can be specified by chain, so that only arginines on chain B are mutated: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -mutate A-PHE45:ALA -mutate B-ARG:LYS`` + + + + + diff --git a/doc/source/martinize2_tutorials/water_biasing.rst b/doc/source/martinize2_tutorials/water_biasing.rst new file mode 100644 index 000000000..001e39805 --- /dev/null +++ b/doc/source/martinize2_tutorials/water_biasing.rst @@ -0,0 +1,69 @@ +========= +Water biasing +========= + +One feature associated with the latest version of the +`Go model `_ is the ability to +bias the non-bonded interactions with water, specified by secondary structure. As the reference +demonstrates, this may be important in fixing several problems with the current model of proteins, +including over-compactness of intrinsically disordered regions. + +The documentation describes these features:: + + Apply water bias.: + -water-bias Automatically apply water bias to different secondary structure elements. (default: False) + -water-bias-eps WATER_BIAS_EPS [WATER_BIAS_EPS ...] + Define the strength of the water bias by secondary structure type. For example, use `H:3.6 C:2.1` to bias helixes and coils. Using + the idr option (e.g. idr:2.1) intrinsically disordered regions are biased seperately. (default: []) + -id-regions WATER_IDRS [WATER_IDRS ...] + Intrinsically disordered regions specified by resid.These parts are biased differently when applying a water bias.format: + : :... (default: []) + -idr-tune Tune the idr regions with specific bonded potentials. (default: False) + +These flags can be specified in conjunction with the `Go model `_. + + +Water biasing for secondary structure +-------- + +To apply a water bias to your protein dependent on the secondary structure, the first two flags +described above must be used. + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -dssp -water-bias -water-bias-eps H:1`` + +This will produce a coarse-grained model of your protein, with virtual sites along the backbone. +The virtual sites will be defined in an external file, which should be included in your topology +as per the `Go model `_ instructions. + +There will also be a second file, defining the additional non-bonded interactions between +water and the secondary structure elements defined in the command. In this case, any residue +identified as ``H`` (ie. helix) by dssp will have an additional Lennard-Jones interaction of +epsilon = 1 kJ/mol between its backbone virtual site and water. + +To define more interactions based on secondary structure, add more letter codes to the +``-water-bias-eps``: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -dssp -water-bias -water-bias-eps H:1 C:0.5 E:2`` + + +Water biasing for idps +----------------- + +If you have disordered regions in your protein, then they can have additional bonded and nonbonded +parameters added (described more in the `Go model paper `_). + +These regions need to firstly be annotated by the user, using the ``-id-regions`` flag to indicate resid segments +known to be disordered: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -dssp -id-regions 1:10 65:92`` + +Ideally, as the paper describes, these should have their water bias and bonded parameters fixed too. +This can be done by combining the above command with the ones previously described about water biasing: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -dssp -id-regions 1:10 65:92 -idr-tune -water-bias -water-bias-eps idr:0.5`` + +Here, ``-idr-tune`` makes sure that the additional bonded parameters are applied to the region specified by ``-id-regions``, +while ``-water-bias`` and ``-water-bias-eps idr:0.5`` ensures that for the idr region defined, an additional nonbonded parameter +with water is written to the nonbond_params.itp file. + + From 543d245e99075e26d1edbbd88a757522573627d2 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 9 Oct 2024 12:59:21 +0200 Subject: [PATCH 02/21] update index --- doc/source/martinize2_tutorials/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/martinize2_tutorials/index.rst b/doc/source/martinize2_tutorials/index.rst index a4fe5b26f..6b9b72ee3 100644 --- a/doc/source/martinize2_tutorials/index.rst +++ b/doc/source/martinize2_tutorials/index.rst @@ -14,4 +14,4 @@ repository: https://github.com/marrink-lab/martinize-examples basic_usage elastic_networks go_models - mutmod + mutations_and_modifications From 1973c9436910ab86c94736ee9d26087b74050a96 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 9 Oct 2024 14:57:19 +0200 Subject: [PATCH 03/21] refactor --- doc/source/martinize2_tutorials/index.rst | 17 ----------------- .../basic_usage.rst | 0 .../elastic_examples.png | Bin .../elastic_networks.rst | 0 .../go_models.rst | 0 doc/source/tutorials/index.rst | 9 ++++++++- .../mutations_and_modifications.rst | 0 .../water_biasing.rst | 4 ++-- 8 files changed, 10 insertions(+), 20 deletions(-) delete mode 100644 doc/source/martinize2_tutorials/index.rst rename doc/source/{martinize2_tutorials => tutorials}/basic_usage.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/elastic_examples.png (100%) rename doc/source/{martinize2_tutorials => tutorials}/elastic_networks.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/go_models.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/mutations_and_modifications.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/water_biasing.rst (96%) diff --git a/doc/source/martinize2_tutorials/index.rst b/doc/source/martinize2_tutorials/index.rst deleted file mode 100644 index 6b9b72ee3..000000000 --- a/doc/source/martinize2_tutorials/index.rst +++ /dev/null @@ -1,17 +0,0 @@ -Tutorials -========= - -This page contains several examples of how martinize2 can be used to convert -proteins from atomistic to a martini3 representation. - -You can find some examples on how to use martinize 2 in the martinize-examples -repository: https://github.com/marrink-lab/martinize-examples - -.. Organize the tutorials in directories, so it's easier to keep their files - together - -.. toctree:: - basic_usage - elastic_networks - go_models - mutations_and_modifications diff --git a/doc/source/martinize2_tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst similarity index 100% rename from doc/source/martinize2_tutorials/basic_usage.rst rename to doc/source/tutorials/basic_usage.rst diff --git a/doc/source/martinize2_tutorials/elastic_examples.png b/doc/source/tutorials/elastic_examples.png similarity index 100% rename from doc/source/martinize2_tutorials/elastic_examples.png rename to doc/source/tutorials/elastic_examples.png diff --git a/doc/source/martinize2_tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst similarity index 100% rename from doc/source/martinize2_tutorials/elastic_networks.rst rename to doc/source/tutorials/elastic_networks.rst diff --git a/doc/source/martinize2_tutorials/go_models.rst b/doc/source/tutorials/go_models.rst similarity index 100% rename from doc/source/martinize2_tutorials/go_models.rst rename to doc/source/tutorials/go_models.rst diff --git a/doc/source/tutorials/index.rst b/doc/source/tutorials/index.rst index 688d590ce..0982b3f54 100644 --- a/doc/source/tutorials/index.rst +++ b/doc/source/tutorials/index.rst @@ -1,11 +1,18 @@ Tutorials ========= -You can find some examples on how to use martinize 2 in the martinize-examples +This page contains several examples of how martinize2 can be used to convert +proteins from atomistic to a martini3 representation. + +You can find further examples on how to use martinize2 in the martinize-examples repository: https://github.com/marrink-lab/martinize-examples .. Organize the tutorials in directories, so it's easier to keep their files together .. toctree:: + basic_usage + elastic_networks + go_models + mutations_and_modifications 6_adding_residues_links/index 7_adding_modifications/index diff --git a/doc/source/martinize2_tutorials/mutations_and_modifications.rst b/doc/source/tutorials/mutations_and_modifications.rst similarity index 100% rename from doc/source/martinize2_tutorials/mutations_and_modifications.rst rename to doc/source/tutorials/mutations_and_modifications.rst diff --git a/doc/source/martinize2_tutorials/water_biasing.rst b/doc/source/tutorials/water_biasing.rst similarity index 96% rename from doc/source/martinize2_tutorials/water_biasing.rst rename to doc/source/tutorials/water_biasing.rst index bcdf159d4..1960206fe 100644 --- a/doc/source/martinize2_tutorials/water_biasing.rst +++ b/doc/source/tutorials/water_biasing.rst @@ -20,7 +20,7 @@ The documentation describes these features:: : :... (default: []) -idr-tune Tune the idr regions with specific bonded potentials. (default: False) -These flags can be specified in conjunction with the `Go model `_. +These flags can be specified in conjunction with the Go model. Water biasing for secondary structure @@ -33,7 +33,7 @@ described above must be used. This will produce a coarse-grained model of your protein, with virtual sites along the backbone. The virtual sites will be defined in an external file, which should be included in your topology -as per the `Go model `_ instructions. +as per the Go model instructions. There will also be a second file, defining the additional non-bonded interactions between water and the secondary structure elements defined in the command. In this case, any residue From 9657bdf22dbe8839d87d6b2af2bf9deedb81a403 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 9 Oct 2024 14:57:19 +0200 Subject: [PATCH 04/21] refactor --- doc/source/index.rst | 1 - doc/source/martinize2_tutorials/index.rst | 17 ----------------- .../basic_usage.rst | 0 .../elastic_examples.png | Bin .../elastic_networks.rst | 0 .../go_models.rst | 0 doc/source/tutorials/index.rst | 9 ++++++++- .../mutations_and_modifications.rst | 0 .../water_biasing.rst | 4 ++-- 9 files changed, 10 insertions(+), 21 deletions(-) delete mode 100644 doc/source/martinize2_tutorials/index.rst rename doc/source/{martinize2_tutorials => tutorials}/basic_usage.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/elastic_examples.png (100%) rename doc/source/{martinize2_tutorials => tutorials}/elastic_networks.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/go_models.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/mutations_and_modifications.rst (100%) rename doc/source/{martinize2_tutorials => tutorials}/water_biasing.rst (96%) diff --git a/doc/source/index.rst b/doc/source/index.rst index a52c6fa7e..f9a81788c 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -16,7 +16,6 @@ Welcome to VerMoUTH's documentation! file_formats tutorials/index api/modules - martinize2_tutorials/index Indices and tables diff --git a/doc/source/martinize2_tutorials/index.rst b/doc/source/martinize2_tutorials/index.rst deleted file mode 100644 index 6b9b72ee3..000000000 --- a/doc/source/martinize2_tutorials/index.rst +++ /dev/null @@ -1,17 +0,0 @@ -Tutorials -========= - -This page contains several examples of how martinize2 can be used to convert -proteins from atomistic to a martini3 representation. - -You can find some examples on how to use martinize 2 in the martinize-examples -repository: https://github.com/marrink-lab/martinize-examples - -.. Organize the tutorials in directories, so it's easier to keep their files - together - -.. toctree:: - basic_usage - elastic_networks - go_models - mutations_and_modifications diff --git a/doc/source/martinize2_tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst similarity index 100% rename from doc/source/martinize2_tutorials/basic_usage.rst rename to doc/source/tutorials/basic_usage.rst diff --git a/doc/source/martinize2_tutorials/elastic_examples.png b/doc/source/tutorials/elastic_examples.png similarity index 100% rename from doc/source/martinize2_tutorials/elastic_examples.png rename to doc/source/tutorials/elastic_examples.png diff --git a/doc/source/martinize2_tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst similarity index 100% rename from doc/source/martinize2_tutorials/elastic_networks.rst rename to doc/source/tutorials/elastic_networks.rst diff --git a/doc/source/martinize2_tutorials/go_models.rst b/doc/source/tutorials/go_models.rst similarity index 100% rename from doc/source/martinize2_tutorials/go_models.rst rename to doc/source/tutorials/go_models.rst diff --git a/doc/source/tutorials/index.rst b/doc/source/tutorials/index.rst index 688d590ce..0982b3f54 100644 --- a/doc/source/tutorials/index.rst +++ b/doc/source/tutorials/index.rst @@ -1,11 +1,18 @@ Tutorials ========= -You can find some examples on how to use martinize 2 in the martinize-examples +This page contains several examples of how martinize2 can be used to convert +proteins from atomistic to a martini3 representation. + +You can find further examples on how to use martinize2 in the martinize-examples repository: https://github.com/marrink-lab/martinize-examples .. Organize the tutorials in directories, so it's easier to keep their files together .. toctree:: + basic_usage + elastic_networks + go_models + mutations_and_modifications 6_adding_residues_links/index 7_adding_modifications/index diff --git a/doc/source/martinize2_tutorials/mutations_and_modifications.rst b/doc/source/tutorials/mutations_and_modifications.rst similarity index 100% rename from doc/source/martinize2_tutorials/mutations_and_modifications.rst rename to doc/source/tutorials/mutations_and_modifications.rst diff --git a/doc/source/martinize2_tutorials/water_biasing.rst b/doc/source/tutorials/water_biasing.rst similarity index 96% rename from doc/source/martinize2_tutorials/water_biasing.rst rename to doc/source/tutorials/water_biasing.rst index bcdf159d4..1960206fe 100644 --- a/doc/source/martinize2_tutorials/water_biasing.rst +++ b/doc/source/tutorials/water_biasing.rst @@ -20,7 +20,7 @@ The documentation describes these features:: : :... (default: []) -idr-tune Tune the idr regions with specific bonded potentials. (default: False) -These flags can be specified in conjunction with the `Go model `_. +These flags can be specified in conjunction with the Go model. Water biasing for secondary structure @@ -33,7 +33,7 @@ described above must be used. This will produce a coarse-grained model of your protein, with virtual sites along the backbone. The virtual sites will be defined in an external file, which should be included in your topology -as per the `Go model `_ instructions. +as per the Go model instructions. There will also be a second file, defining the additional non-bonded interactions between water and the secondary structure elements defined in the command. In this case, any residue From bcd0a06931eb141962471409296f647940aaf4bc Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 9 Oct 2024 15:02:20 +0200 Subject: [PATCH 05/21] missed item in index --- doc/source/tutorials/index.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/source/tutorials/index.rst b/doc/source/tutorials/index.rst index 0982b3f54..3a7e7526b 100644 --- a/doc/source/tutorials/index.rst +++ b/doc/source/tutorials/index.rst @@ -14,5 +14,6 @@ repository: https://github.com/marrink-lab/martinize-examples elastic_networks go_models mutations_and_modifications + water_biasing 6_adding_residues_links/index 7_adding_modifications/index From 25ff84a7565eafbc126a2ff5300f28dafd33ad76 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 10 Oct 2024 08:44:20 +0200 Subject: [PATCH 06/21] fixed equation formatting, added more -ss description --- doc/source/tutorials/basic_usage.rst | 17 +++++++++++++---- doc/source/tutorials/elastic_networks.rst | 10 +++++----- 2 files changed, 18 insertions(+), 9 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 2c45776b9..51be9dceb 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -54,7 +54,7 @@ User knows best --------------- If you already know the secondary structure of your protein and don't want to worry about -dssp calculating it correctly, the ``-ss`` flag can be used. +dssp assigning it correctly, the ``-ss`` flag can be used instead. The ``-ss`` flag must be one of either: @@ -63,12 +63,21 @@ The ``-ss`` flag must be one of either: For example: -``martinize2 -f 181L_clean.pdb -o t4l_only.top -x t4l_cg.pdb -ss etcetc`` +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss HHHHHHHHHH`` -will use the ``etcetc`` dssp formatted string that the user provides to specify how the secondary structure is -treated, which must contain the same number of characters as the residues you have in the protein. +will read the ``HHHHHHHHHH`` dssp formatted string, indicating that there are exactly 10 residues in the +input pdb which should all be treated as part of a helix. If the string provided does not contain the same +number of residues as the input file, an error will be raised. +Alternatively in this case, as we know everything should be a helix, the same result can be achieved through +using a single letter as described above: +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss H`` + +If instead we needed to assert that only the first five residues are in a helix, and the final five are coiled, +we must we the full length string again: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss HHHHHCCCCC`` diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index 7922f3375..801003f43 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -59,14 +59,14 @@ Using decays The strength of the elastic bond can be tuned with distance using an exponential decay function, which uses the ``-ea`` and ``-ep`` flags as input parameters: -.. math:: - decay = e^{(- f * ((x - l) ^p)) + +``decay = exp^{(- f * ((x - l) ^p)}`` where: -- ``l`` = lower bound (-el) -- ``f`` = decay factor (-ea) -- ``p`` = decay power (-ep) +- ``l`` = lower bound (``-el``) +- ``f`` = decay factor (``-ea``) +- ``p`` = decay power (``-ep``) Combining parameters -------------------- From 5386dbe0e18cdc9e5ee80acd71becd26a999f395 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 10 Oct 2024 08:55:58 +0200 Subject: [PATCH 07/21] added note about polyply --- doc/source/tutorials/water_biasing.rst | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/doc/source/tutorials/water_biasing.rst b/doc/source/tutorials/water_biasing.rst index 1960206fe..4590b5e6e 100644 --- a/doc/source/tutorials/water_biasing.rst +++ b/doc/source/tutorials/water_biasing.rst @@ -66,4 +66,9 @@ Here, ``-idr-tune`` makes sure that the additional bonded parameters are applied while ``-water-bias`` and ``-water-bias-eps idr:0.5`` ensures that for the idr region defined, an additional nonbonded parameter with water is written to the nonbond_params.itp file. +If you're working extensively with proteins which are fully disordered in Martini, it may be more convenient to +use `Polyply `_ to generate the input parameters for your system +than Martinize2, as Polyply does not require an atomistic input structure to generate these parameters. The +`tutorial `_ on the Polyply wiki +may be a useful starting point as an indication for Polyply can be used for this. From 6444dd32fb0875e16e4432500ab993d649ebe140 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 10 Oct 2024 09:13:51 +0200 Subject: [PATCH 08/21] corrected lines in go_models.rst for including go files in martini_v3.0.0.itp --- doc/source/tutorials/go_models.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index 160f6ac53..c06f1d96f 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -73,9 +73,9 @@ depend on your protein):: To activate your Go model, you can simply include these files in your master ``martini_v3.0.0.itp`` file with the following commands:: - sed -i "s/\[ nonbond_params \]/\#ifdef GO_VIRT\n\#include \"go_atomtype.itp\"\n\#endif\n\n\[ nonbond_params \]/" martini_v3.0.0.itp + sed -i "s/\[ nonbond_params \]/\#ifdef GO_VIRT\n\#include \"go_atomtypes.itp\"\n\#endif\n\n\[ nonbond_params \]/" martini_v3.0.0.itp - echo -e "\n#ifdef GO_VIRT \n#include \"go-table_VirtGoSites.itp\"\n#endif" >> martini_v3.0.0.itp + echo -e "\n#ifdef GO_VIRT \n#include \"go_nbparams.itp\"\n#endif" >> martini_v3.0.0.itp The Go model should then be usable in your simulations following the `general protein tutorial `_. But careful! While the Go model specifies nonbonded interactions, the interactions are only defined From ebfae827350b3552d5917ff80f46a0435d94d1e6 Mon Sep 17 00:00:00 2001 From: Chris Brasnett <35073246+csbrasnett@users.noreply.github.com> Date: Mon, 14 Oct 2024 09:56:11 +0200 Subject: [PATCH 09/21] Made requested changes --- doc/source/tutorials/elastic_examples.png | Bin 256231 -> 231603 bytes doc/source/tutorials/elastic_networks.rst | 37 +++++++++++- doc/source/tutorials/go_models.rst | 56 ++++++++++++++++-- doc/source/tutorials/index.rst | 2 +- .../tutorials/mutations_and_modifications.rst | 5 ++ doc/source/tutorials/water_biasing.rst | 6 +- 6 files changed, 97 insertions(+), 9 deletions(-) diff --git a/doc/source/tutorials/elastic_examples.png b/doc/source/tutorials/elastic_examples.png index c3539be3b51e04cad3fe3d20541c192c7d135003..d4e35a11f5989fae1f3fffefbd24383d295f64de 100644 GIT binary patch literal 231603 zcmeFZXIE2g*ESkN6j5vl3W%sQ=^X?F1q7rckU)S?q=#NYZ=#4uQGw8_NJ&Bh0-=Sb 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between specific pairs of ``CA`` atoms in your molecule with strength 9.414 kJ/mol (changed through the ``-go-eps`` flag). - 3) Eliminate any parameters which are shorter than 0.3 nm and longer than 1.1 nm, or are closer than 3 residues in the + 3) Eliminate any contacts which are shorter than 0.3 nm and longer than 1.1 nm, or are closer than 3 residues in the molecular graph. These options are flexible through the ``-go-low`` and ``-go-up`` flags. 4) If the contact map finds any atoms within contact range defined, but are *also* within 3 residues of each other, then the contacts are removed. This is defined through the ``-go-res-dist`` flag. -As a result, along with the standard output of martinize2 (ie. itp files for your molecules, a generic .top file, +As a result, along with the standard output of martinize2 (*i.e.* itp files for your molecules, a generic .top file, a coarse grained structure file), you will get two extra files: ``go_atomtypes.itp`` and ``go_nbparams.itp``. The atomtypes file defines the new virtual sites as atoms for your system, and the nbparams file defines specific non-bonded interactions between them. @@ -70,8 +70,48 @@ depend on your protein):: molecule_0_23 molecule_0_19 1 0.53307395 9.41400000 ;go bond 0.5983552758317587 ... -To activate your Go model, you can simply include these files in your master ``martini_v3.0.0.itp`` file with the -following commands:: +To activate your Go model for use in Gromacs, the `martini_v3.0.0.itp` master itp needs the additional files included. +The additional atomtypes defined in the ``go_atomtypes.itp`` file should be included at the end of the `[ atomtypes ]` +directive as:: + + + [ atomtypes ] + ... + TX1er 36.0 0.000 A 0.0 0.0 + W 72.0 0.000 A 0.0 0.0 + SW 54.0 0.000 A 0.0 0.0 + TW 36.0 0.000 A 0.0 0.0 + U 24.0 0.000 A 0.0 0.0 + + #ifdef GO_VIRT + #include "go_atomtypes.itp" + #endif + + [ nonbond_params ] + P6 P6 1 4.700000e-01 4.990000e+00 + P6 P5 1 4.700000e-01 4.730000e+00 + P6 P4 1 4.700000e-01 4.480000e+00 + ... + +Similarly, the nonbonded parameters should be included at the end of the `[ nonbond_params ]` +directive:: + + ... + TX2er SQ1n 1 3.660000e-01 3.528000e+00 + TX2er TQ1n 1 3.520000e-01 5.158000e+00 + TX1er Q1n 1 3.950000e-01 1.981000e+00 + TX1er SQ1n 1 3.780000e-01 3.098000e+00 + TX1er TQ1n 1 3.660000e-01 4.422000e+00 + + #ifdef GO_VIRT + #include "go_nbparams.itp" + #endif + +Then in the .top file for your system, simply include `#define GO_VIRT` along with the other files +to be included to active the Go network in your model. + +As a shortcut for writing the include statements above, you can simply include these files in your master +``martini_v3.0.0.itp`` file with the following commands:: sed -i "s/\[ nonbond_params \]/\#ifdef GO_VIRT\n\#include \"go_atomtypes.itp\"\n\#endif\n\n\[ nonbond_params \]/" martini_v3.0.0.itp @@ -83,3 +123,11 @@ internally for each molecule. This means that if you have multiple copies of you in the system, the Go bonds are still only specified internally for each copy of the molecule, not truly as intermolecular forces in the system as a whole. For more detail on this phenomenon, see the paper by `Korshunova et al. `_. + + +Visualising Go networks +---------------------------- + +If you want to look at your Go network in VMD to confirm that it's been constructed in the +way that you're expecting, the `MartiniGlass `_ +package can help write visualisable topologies to view. diff --git a/doc/source/tutorials/index.rst b/doc/source/tutorials/index.rst index 3a7e7526b..667fe5552 100644 --- a/doc/source/tutorials/index.rst +++ b/doc/source/tutorials/index.rst @@ -13,7 +13,7 @@ repository: https://github.com/marrink-lab/martinize-examples basic_usage elastic_networks go_models - mutations_and_modifications water_biasing + mutations_and_modifications 6_adding_residues_links/index 7_adding_modifications/index diff --git a/doc/source/tutorials/mutations_and_modifications.rst b/doc/source/tutorials/mutations_and_modifications.rst index 2e199a2ef..ff1e7390d 100644 --- a/doc/source/tutorials/mutations_and_modifications.rst +++ b/doc/source/tutorials/mutations_and_modifications.rst @@ -6,6 +6,11 @@ Martinize2 facilitates a powerful syntax for defining mutations and modification Here we'll look at some of the options for how your protein can be changed during the coarse graining process. While chemically and structurally the two processes are different, the command line options share the same syntax. +Although the two processes share a syntax, it should be noted that Martinize2 **does not** build coordinates. While +(for example) mutating a glycine to a phenylalanine will still output a topology file with the necessary parameters, +the corresponding coordinate file will contain NaN values because there was insufficient data to reconstruct the +necessary mappings. + General syntax ============== diff --git a/doc/source/tutorials/water_biasing.rst b/doc/source/tutorials/water_biasing.rst index 4590b5e6e..525553052 100644 --- a/doc/source/tutorials/water_biasing.rst +++ b/doc/source/tutorials/water_biasing.rst @@ -37,7 +37,7 @@ as per the Go model instructions. There will also be a second file, defining the additional non-bonded interactions between water and the secondary structure elements defined in the command. In this case, any residue -identified as ``H`` (ie. helix) by dssp will have an additional Lennard-Jones interaction of +identified as ``H`` (*i.e.* helix) by dssp will have an additional Lennard-Jones interaction of epsilon = 1 kJ/mol between its backbone virtual site and water. To define more interactions based on secondary structure, add more letter codes to the @@ -46,8 +46,8 @@ To define more interactions based on secondary structure, add more letter codes ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -dssp -water-bias -water-bias-eps H:1 C:0.5 E:2`` -Water biasing for idps ----------------------- +Water biasing for intrinsically disordered regions/proteins +----------------------------------------------------------- If you have disordered regions in your protein, then they can have additional bonded and nonbonded parameters added (described more in the `Go model paper `_). From f0a6d44aa3f928cab2b22388d8ecfc83196425f6 Mon Sep 17 00:00:00 2001 From: Chris Brasnett <35073246+csbrasnett@users.noreply.github.com> Date: Mon, 14 Oct 2024 12:40:48 +0200 Subject: [PATCH 10/21] Update doc/source/tutorials/elastic_networks.rst Co-authored-by: Peter C Kroon --- doc/source/tutorials/elastic_networks.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index 9877c02d5..2a98bc5f9 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -60,7 +60,9 @@ The strength of the elastic bond can be tuned with distance using an exponential which uses the ``-ea`` and ``-ep`` flags as input parameters: -$$decay = e^{(- f * ((x - l) ^ p)}$$ +.. math:: + :label: decay + decay = e^{(- f * ((x - l) ^ p)} where: From 6e5957be2cb0ef2726d3e8c72aad6e0351282cfc Mon Sep 17 00:00:00 2001 From: Chris Brasnett <35073246+csbrasnett@users.noreply.github.com> Date: Mon, 14 Oct 2024 13:10:22 +0200 Subject: [PATCH 11/21] think there needs to be a blank line in the math to make it math --- doc/source/tutorials/elastic_networks.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index 2a98bc5f9..ca5b21198 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -62,6 +62,7 @@ which uses the ``-ea`` and ``-ep`` flags as input parameters: .. math:: :label: decay + decay = e^{(- f * ((x - l) ^ p)} where: From 208498fae82dcdc68567d2e18e4381ccef186450 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Mon, 21 Oct 2024 11:42:12 +0200 Subject: [PATCH 12/21] made requested changes --- doc/source/tutorials/basic_usage.rst | 71 +++++++++++++++++++++++ doc/source/tutorials/elastic_networks.rst | 4 ++ doc/source/tutorials/go_models.rst | 34 +++++------ 3 files changed, 92 insertions(+), 17 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 51be9dceb..969b8e3f4 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -34,6 +34,7 @@ Martinize2 can deal with secondary structure intelligently using dssp in one of To explain these more: 1) If you have dssp installed locally, note that martinize2 is only validated for particular versions of dssp. + Currently the versions supported are 2.2.1 and 3.0.0. If a non-validated version is used, a warning will be raised and nothing is written. If you know what you're doing and are confident with what's been produced, you can override the warning with the ``-maxwarn`` flag. Otherwise, dssp can be used using the ``-dssp`` flag in martinize. @@ -79,11 +80,81 @@ we must we the full length string again: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ss HHHHHCCCCC`` +Other basic features of martinize2 +================================== +Side chain fixing +----------------- +One important addition for the generation of correct Martini protein topologies is side chain fixing. +Side chain fixing is essential for ensuring correct sampling of side chain dynamics, and involves adding +additional bonded terms into the structure of the protein, relating to the angles and dihedrals around +side chain and backbone atoms. For further information on the background and motivation for these terms, +please read the paper by `Herzog et. al `_. +Building on the command we wrote above, side chain fixing is added into martini topologies through the +`-scfix` flag: +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix`` +**PLEASE NOTE**: Side chain fixes are *essential* for martini3 proteins. Currently martinize2 +(version 0.11.0) *does not* add side chain fixing parameters automatically, and so `-scfix` +must explictly be given as an argument. This will be fixed in future version of martinize2. +Secondary and tertiary structure considerations +----------------------------------------------- + +The examples given on this page show how to generate basic coarse grained topologies for the +martini force field using martinize2. Martinize2 has many further features to +transform your simulation from a physically naive coarse grained model to one that really +reproduces underlying atomistic behaviour. One of the most important considerations in this +is how to treat secondary structure in the absence of hydrogen bonding. Two such methods +are described in both the +`Martini protein tutorial `_, which +should be an essential route in to conducting simulations with the martini force field. + +We cover the documentation of these features in greater detail in the pages about +`Elastic Networks `_ and `Gō models `_. + +Cysteine bridges +---------------- + +If your protein contains cysteine bridges, martinize2 can attempt to identify linked residues +and add correct Martini parameters between them using the `-cys` flag. When bridged residue pairs +are identified, a constraint of length 0.24 nm will be added between the side chains of the two +residues. + +The `-cys` flag can read one of two types of argments. `-cys auto` will look for pairs of residues +within a short cutoff: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix -cys auto`` + +You can check if the correct bridges have been identified and added in the `[ constraints ]` directive +of the output itp file. Disulfide bonds are written at the top of the directive like so:: + + [ constraints ] + 5 25 1 0.24 ; Disulfide bridge + 30 50 1 0.24 ; Disulfide bridge + +Alternatively if you need to assert the identification of the bridges over a distance that isn't +automatically identified, a distance in nm can be supplied to `-cys`, e.g.: + +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix -cys 5`` + +will look for cysteines within 5 nm of each other and apply the same disulfide bond as before. + +Citations +--------- + +At the end of the execution of martinize2, the final output log writes general information with +requests to citate relevant papers. Martinize2 collects paper citation information dynamically +based on what features have been used, such as force fields, extra parameters, +how secondary structure has been determined, and so on. For posterity and to ensure ease of +reference, the same paper citations are also printed to the header information of the output +topology files. + +As the correct references are collected dynamically, all the papers printed here by martinize2 +should be cited, to ensure that relevant authors and features are credited. Please do so! +Martinize2 is both free and open source, and continued citations help us to keep it this way. diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index ca5b21198..95927890f 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -4,6 +4,10 @@ Elastic Networks The first method applied to maintain the secondary and tertiary structure of Martini proteins was `Elastic Networks `_. +In Martini and other coarse-grained models, extra restraints are necessary to +retain folded protein structure in the absense of hydrogen bonding. As the +`Martini protein tutorial `_ +suggests, try simulating a protein without them and seeing what happens! Elastic networks are formed by finding contacts between protein backbone beads within a particular cutoff distance, and applying harmonic bonds between them, diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index 2b5e807b7..91d3939c5 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -1,18 +1,18 @@ ========= -Go models +Gō models ========= -GoMartini is a popular method for retaining the secondary and tertiary structures of proteins originating from the lab -of `Adolfo Poma `_. In contrast to an elastic network, the Go -model enforces interactions between specific pairs of beads within a protein based on residue overlap and restricted -chemical structural unit criteria. +The MartiniGō model is a method of maintaining secondary and tertiary structure using native contacts of proteins +to create a `Gō-like model `_ between beads. +In contrast to an elastic network, the Go model applies non-bonded interactions between pairs of +beads within a protein based on residue overlap and restricted chemical structural unit criteria. -The latest version of Martinize2 implements the newest version of the -`Go model `_. In this version of the Go model, interactions +The latest version of Martinize2 (version ≥ 0.10.0) implements the newest version of the +`Gō model `_. In this version of the Go model, interactions are mediated through the addition of extra virtual sites on top of backbone beads in the protein. Interactions are in the form of Lennard-Jones interactions, which are written as an extra file to be included in the protein topology. -The Go model is described in the help:: +The Gō model is described in the help:: Virtual site based GoMartini: -go GO Contact map to be used for the Martini Go model. Currently, only one format is supported. See docs. (default: None) @@ -24,7 +24,7 @@ The Go model is described in the help:: -go-res-dist GO_RES_DIST Minimum graph distance (similar sequence distance) below which contacts are removed. (default: 3) -To add a Go model to your protein, the first step is to calculate the contact map of your protein by uploading it +To add a Gō model to your protein, the first step is to calculate the contact map of your protein by uploading it to the `web server `_. The contact map is then used in your martinize2 command: @@ -70,7 +70,7 @@ depend on your protein):: molecule_0_23 molecule_0_19 1 0.53307395 9.41400000 ;go bond 0.5983552758317587 ... -To activate your Go model for use in Gromacs, the `martini_v3.0.0.itp` master itp needs the additional files included. +To activate your Gō model for use in Gromacs, the `martini_v3.0.0.itp` master itp needs the additional files included. The additional atomtypes defined in the ``go_atomtypes.itp`` file should be included at the end of the `[ atomtypes ]` directive as:: @@ -108,19 +108,19 @@ directive:: #endif Then in the .top file for your system, simply include `#define GO_VIRT` along with the other files -to be included to active the Go network in your model. +to be included to active the Gō network in your model. As a shortcut for writing the include statements above, you can simply include these files in your master -``martini_v3.0.0.itp`` file with the following commands:: +``martini_v3.0.0.itp`` file with the following commands in a bash shell:: sed -i "s/\[ nonbond_params \]/\#ifdef GO_VIRT\n\#include \"go_atomtypes.itp\"\n\#endif\n\n\[ nonbond_params \]/" martini_v3.0.0.itp echo -e "\n#ifdef GO_VIRT \n#include \"go_nbparams.itp\"\n#endif" >> martini_v3.0.0.itp -The Go model should then be usable in your simulations following the `general protein tutorial `_. -But careful! While the Go model specifies nonbonded interactions, the interactions are only defined -internally for each molecule. This means that if you have multiple copies of your Go model protein -in the system, the Go bonds are still only specified internally for each copy of the molecule, +The Gō model should then be usable in your simulations following the `general protein tutorial `_. +But careful! While the Gō model specifies nonbonded interactions, the interactions are only defined +internally for each molecule. This means that if you have multiple copies of your Gō model protein +in the system, the Gō bonds are still only specified internally for each copy of the molecule, not truly as intermolecular forces in the system as a whole. For more detail on this phenomenon, see the paper by `Korshunova et al. `_. @@ -128,6 +128,6 @@ see the paper by `Korshunova et al. `_ package can help write visualisable topologies to view. From 0d8be324344d98c628cf06f9f9c14d9a64a2b151 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Mon, 21 Oct 2024 13:52:39 +0200 Subject: [PATCH 13/21] added missing overbars --- doc/source/tutorials/go_models.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index 91d3939c5..e4a781075 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -4,11 +4,11 @@ Gō models The MartiniGō model is a method of maintaining secondary and tertiary structure using native contacts of proteins to create a `Gō-like model `_ between beads. -In contrast to an elastic network, the Go model applies non-bonded interactions between pairs of +In contrast to an elastic network, the Gō model applies non-bonded interactions between pairs of beads within a protein based on residue overlap and restricted chemical structural unit criteria. The latest version of Martinize2 (version ≥ 0.10.0) implements the newest version of the -`Gō model `_. In this version of the Go model, interactions +`Gō model `_. In this version of the Gō model, interactions are mediated through the addition of extra virtual sites on top of backbone beads in the protein. Interactions are in the form of Lennard-Jones interactions, which are written as an extra file to be included in the protein topology. From 04df1d683aed0b2c9f924ce1d7eace46a0e4e2c2 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Mon, 21 Oct 2024 17:07:29 +0200 Subject: [PATCH 14/21] update information about scfix and elastic network defaults. --- doc/source/tutorials/basic_usage.rst | 22 +++++++++++----------- doc/source/tutorials/elastic_networks.rst | 8 ++++---- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 969b8e3f4..69ed85936 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -92,14 +92,13 @@ additional bonded terms into the structure of the protein, relating to the angle side chain and backbone atoms. For further information on the background and motivation for these terms, please read the paper by `Herzog et. al `_. -Building on the command we wrote above, side chain fixing is added into martini topologies through the -`-scfix` flag: +From martinize2 version 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0, +side chain fixing must be done for the martini 3 forcefield manually: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix`` -**PLEASE NOTE**: Side chain fixes are *essential* for martini3 proteins. Currently martinize2 -(version 0.11.0) *does not* add side chain fixing parameters automatically, and so `-scfix` -must explictly be given as an argument. This will be fixed in future version of martinize2. +In martinize2 ≥ 0.12.0, side chain fixing is done by default. If you want to turn this behaviour off +for the forcefield that you're using, the `-noscfix` flag may be used instead. Secondary and tertiary structure considerations ----------------------------------------------- @@ -119,15 +118,16 @@ We cover the documentation of these features in greater detail in the pages abou Cysteine bridges ---------------- -If your protein contains cysteine bridges, martinize2 can attempt to identify linked residues -and add correct Martini parameters between them using the `-cys` flag. When bridged residue pairs +If your protein contains cysteine bridges, martinize2 will attempt to identify linked residues +and add correct Martini parameters between them. When bridged residue pairs are identified, a constraint of length 0.24 nm will be added between the side chains of the two residues. -The `-cys` flag can read one of two types of argments. `-cys auto` will look for pairs of residues -within a short cutoff: +The `-cys` flag can read one of two types of argments. The default value `-cys auto` will look +for pairs of residues within a short cutoff. This is assumed by default, so if your protein +contains disulfide bridges at the correct distance, then they'll be found automatically just using: -``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix -cys auto`` +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp`` You can check if the correct bridges have been identified and added in the `[ constraints ]` directive of the output itp file. Disulfide bonds are written at the top of the directive like so:: @@ -139,7 +139,7 @@ of the output itp file. Disulfide bonds are written at the top of the directive Alternatively if you need to assert the identification of the bridges over a distance that isn't automatically identified, a distance in nm can be supplied to `-cys`, e.g.: -``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix -cys 5`` +``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -cys 5`` will look for cysteines within 5 nm of each other and apply the same disulfide bond as before. diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index 95927890f..f12bc13ef 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -18,7 +18,7 @@ Elastic networks are applied in Martinize2 as per the section of the help:: -elastic Write elastic bonds (default: False) -ef RB_FORCE_CONSTANT - Elastic bond force constant Fc in kJ/mol/nm^2 (default: 500) + Elastic bond force constant Fc in kJ/mol/nm^2 (default: 700) -el RB_LOWER_BOUND Elastic bond lower cutoff: F = Fc if rij < lo (default: 0) -eu RB_UPPER_BOUND Elastic bond upper cutoff: F = 0 if rij > up (default: 0.9) -ermd RES_MIN_DIST The minimum separation between two residues to have an RB the default value is set by the force-field. (default: None) @@ -39,11 +39,11 @@ Without any further consideration, an elastic network can be added to your marti ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -elastic`` -which will apply the default harmonic bond constant (500 kJ/mol/nm^2) between non-successive BB beads +which will apply the default harmonic bond constant (700 kJ/mol/nm^2) between non-successive BB beads which are < 0.9 nm apart in space. -NOTE! For proteins in martini 3, the default constant should be 700 kJ/mol/nm^2. Changing the default -elastic constant per force field will be fixed in future versions of martinize2. +NOTE! For proteins in martini 3, the default constant is 700 kJ/mol/nm^2. For proteins in martini 2, +a value of 500 kJ/mol/nm^2 may be more appropriate. Customising cutoffs From a3ec53635a14b783515f687883fa93d5c500ab40 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 24 Oct 2024 15:00:37 +0200 Subject: [PATCH 15/21] (hopefully) fix the relative links, add some small clarifications --- doc/source/tutorials/basic_usage.rst | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 69ed85936..d03c88c86 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -50,6 +50,9 @@ To explain these more: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp`` +If you want to check how the secondary structure has been assigned, martinize2 will write the +secondary structure sequence into the header information of the output topology files, along +with the input command used. User knows best --------------- @@ -92,11 +95,15 @@ additional bonded terms into the structure of the protein, relating to the angle side chain and backbone atoms. For further information on the background and motivation for these terms, please read the paper by `Herzog et. al `_. -From martinize2 version 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0, +From martinize2 version ≥ 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0, side chain fixing must be done for the martini 3 forcefield manually: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix`` +You can check the version of martinize2 that you have installed by running: + +``martinize2 --version`` + In martinize2 ≥ 0.12.0, side chain fixing is done by default. If you want to turn this behaviour off for the forcefield that you're using, the `-noscfix` flag may be used instead. @@ -113,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -`Elastic Networks `_ and `Gō models `_. +`Elastic Networks `_ and `Gō models `_. Cysteine bridges ---------------- From bc5742e61f9fed0109a87bd744cbb08d95915aa3 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 24 Oct 2024 15:00:37 +0200 Subject: [PATCH 16/21] (hopefully) fix the relative links, add some small clarifications --- doc/source/tutorials/basic_usage.rst | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 69ed85936..d03c88c86 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -50,6 +50,9 @@ To explain these more: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp`` +If you want to check how the secondary structure has been assigned, martinize2 will write the +secondary structure sequence into the header information of the output topology files, along +with the input command used. User knows best --------------- @@ -92,11 +95,15 @@ additional bonded terms into the structure of the protein, relating to the angle side chain and backbone atoms. For further information on the background and motivation for these terms, please read the paper by `Herzog et. al `_. -From martinize2 version 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0, +From martinize2 version ≥ 0.12.0, side chain fixing is done automatically. For martinize2 ≤ 0.11.0, side chain fixing must be done for the martini 3 forcefield manually: ``martinize2 -f protein.pdb -o topol.top -x cg_protein.pdb -ff martini3001 -dssp -scfix`` +You can check the version of martinize2 that you have installed by running: + +``martinize2 --version`` + In martinize2 ≥ 0.12.0, side chain fixing is done by default. If you want to turn this behaviour off for the forcefield that you're using, the `-noscfix` flag may be used instead. @@ -113,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -`Elastic Networks `_ and `Gō models `_. +`Elastic Networks `_ and `Gō models `_. Cysteine bridges ---------------- From b4ebdbfed08e02b65349e72ddca67e21c04a9fba Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Thu, 24 Oct 2024 15:08:25 +0200 Subject: [PATCH 17/21] change rst to html --- doc/source/tutorials/basic_usage.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index d03c88c86..a3263c496 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -120,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -`Elastic Networks `_ and `Gō models `_. +`Elastic Networks `_ and `Gō models `_. Cysteine bridges ---------------- From be7b3d8dffc55ee0f2077d1faf984280c1031eef Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Tue, 29 Oct 2024 11:52:47 +0100 Subject: [PATCH 18/21] Fix links to network pages --- doc/source/tutorials/basic_usage.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index a3263c496..5de1b67f3 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -120,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -`Elastic Networks `_ and `Gō models `_. +:ref:`elastic_networks` and :ref:`go_models`. Cysteine bridges ---------------- From 814995be4b4fcdc93225be5489e2f545c55d2f42 Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Tue, 29 Oct 2024 17:30:03 +0100 Subject: [PATCH 19/21] maybe this fixes the links --- doc/source/tutorials/basic_usage.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 5de1b67f3..89c6736b4 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -120,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -:ref:`elastic_networks` and :ref:`go_models`. +:ref:`Elastic Networks ` and :ref:`Gō models `. Cysteine bridges ---------------- From 1aefec94d2ad685e56a03c6c24bad36454912c1f Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Tue, 29 Oct 2024 17:35:31 +0100 Subject: [PATCH 20/21] add refs --- doc/source/tutorials/basic_usage.rst | 2 +- doc/source/tutorials/elastic_networks.rst | 1 + doc/source/tutorials/go_models.rst | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 89c6736b4..9527dd020 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -120,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -:ref:`Elastic Networks ` and :ref:`Gō models `. +:ref:`Elastic Networks <_elastic>` and :ref:`Gō models <_go>`. Cysteine bridges ---------------- diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index f12bc13ef..931efe490 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -1,3 +1,4 @@ +.. _elastic: ================ Elastic Networks ================ diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index e4a781075..5009162d8 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -1,3 +1,4 @@ +.. _go: ========= Gō models ========= From fadda0bf202225891d606d20a3d7baae55bc563f Mon Sep 17 00:00:00 2001 From: csbrasnett Date: Wed, 30 Oct 2024 09:05:46 +0100 Subject: [PATCH 21/21] try doc referencing as per https://www.sphinx-doc.org/en/master/usage/referencing.html#cross-referencing-documents --- doc/source/tutorials/basic_usage.rst | 2 +- doc/source/tutorials/elastic_networks.rst | 1 - doc/source/tutorials/go_models.rst | 1 - 3 files changed, 1 insertion(+), 3 deletions(-) diff --git a/doc/source/tutorials/basic_usage.rst b/doc/source/tutorials/basic_usage.rst index 9527dd020..6f517c67f 100644 --- a/doc/source/tutorials/basic_usage.rst +++ b/doc/source/tutorials/basic_usage.rst @@ -120,7 +120,7 @@ are described in both the should be an essential route in to conducting simulations with the martini force field. We cover the documentation of these features in greater detail in the pages about -:ref:`Elastic Networks <_elastic>` and :ref:`Gō models <_go>`. +:doc:`Elastic Networks ` and :doc:`Gō models `. Cysteine bridges ---------------- diff --git a/doc/source/tutorials/elastic_networks.rst b/doc/source/tutorials/elastic_networks.rst index 931efe490..f12bc13ef 100644 --- a/doc/source/tutorials/elastic_networks.rst +++ b/doc/source/tutorials/elastic_networks.rst @@ -1,4 +1,3 @@ -.. _elastic: ================ Elastic Networks ================ diff --git a/doc/source/tutorials/go_models.rst b/doc/source/tutorials/go_models.rst index 5009162d8..e4a781075 100644 --- a/doc/source/tutorials/go_models.rst +++ b/doc/source/tutorials/go_models.rst @@ -1,4 +1,3 @@ -.. _go: ========= Gō models =========