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Add relevant topol_includes to the README example #9

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ma3ke opened this issue Mar 12, 2024 · 3 comments
Open

Add relevant topol_includes to the README example #9

ma3ke opened this issue Mar 12, 2024 · 3 comments
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documentation Improvements or additions to documentation enhancement New feature or request help wanted Extra attention is needed

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@ma3ke
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ma3ke commented Mar 12, 2024

Currently, the README is rather vague and unhelpful regarding the
topol_incudes in the input configuration.

It would be better if a relevant force field is used here. I have worked with
that in the case of Martini structures, but not for AA force fields.

Also relates to #3 and #6, of course.

@ma3ke ma3ke added documentation Improvements or additions to documentation enhancement New feature or request help wanted Extra attention is needed labels Mar 12, 2024
@ma3ke
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ma3ke commented Mar 12, 2024

In fact, @jan-stevens and @BartBruininks, do you have an idea of expressing this well in a simple README usage example without going too in-depth? (Wouldn't want to explain here how to set up the 3lyz.itp file, for example.)

Perhaps this fits better with an actual tutorial (#3). There I'd be happy to go a bit deeper into that. But for the README, we want to only discuss bentopy and its features/usage without getting distracted. But leaving this detail out completely would be incorrect too.

The point is that topol_includes is necessary for most use-cases of bentopy, but does not really relate to what bentopy itself does.

ma3ke added a commit that referenced this issue Mar 12, 2024
@BartBruininks
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BartBruininks commented Mar 13, 2024

I think it's best to state pdb2gmx or charmmgui can be used to get the itp for AA proteins. Since we are focusing on GRO, I do not think it is strange that we assume that people heard about gromacs.
For cg martini one can use martinize2 etc. Bottom line.
In the readme, assume the .itp exists and continue with your life. In a tutorial you can show how to get the itp for the specific case you are demonstrating.

@ma3ke
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ma3ke commented Mar 13, 2024

Sounds good, I agree. Thanks!

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