Merge pull request #625 from csbrasnett/cys-logging

Log disulfide bridges
marrink-lab · Oct 29, 2024 · 8a0a91c · 8a0a91c
2 parents 53c991d + 8d7fb12
commit 8a0a91c
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diff --git a/vermouth/data/force_fields/elnedyn21/aminoacids.ff b/vermouth/data/force_fields/elnedyn21/aminoacids.ff
@@ -610,3 +610,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 ;[ features ]
 ;disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
diff --git a/vermouth/data/force_fields/elnedyn22/aminoacids.ff b/vermouth/data/force_fields/elnedyn22/aminoacids.ff
@@ -610,3 +610,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 ;[ features ]
 ;disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
diff --git a/vermouth/data/force_fields/elnedyn22p/aminoacids.ff b/vermouth/data/force_fields/elnedyn22p/aminoacids.ff
@@ -686,6 +686,8 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 ;[ features ]
 ;disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
 
 ; Exclusions between the charged terminii and the charge dummies
 [ link ]

diff --git a/vermouth/data/force_fields/martini22/aminoacids.ff b/vermouth/data/force_fields/martini22/aminoacids.ff
@@ -883,3 +883,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 ;[ features ]
 ;disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
diff --git a/vermouth/data/force_fields/martini22p/aminoacids.ff b/vermouth/data/force_fields/martini22p/aminoacids.ff
@@ -889,6 +889,8 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 ;[ features ]
 ;disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
 
 ; Exclusions between the charged terminii and the charge dummies
 [ link ]

diff --git a/vermouth/data/force_fields/martini3001/aminoacids.ff b/vermouth/data/force_fields/martini3001/aminoacids.ff
@@ -1275,3 +1275,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 [ features ]
 disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
diff --git a/vermouth/data/force_fields/martini30b32/aminoacids.ff b/vermouth/data/force_fields/martini30b32/aminoacids.ff
@@ -782,3 +782,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 [ features ]
 disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}
diff --git a/vermouth/data/force_fields/martini30dev/aminoacids.ff b/vermouth/data/force_fields/martini30dev/aminoacids.ff
@@ -827,3 +827,5 @@ resname "CYS"
 SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"}
 [ features ]
 disulfide
+[ info ]
+Disulfide bridge found between residues {SC1[chain]}-{SC1[resname]}{SC1[resid]} and {>SC1[chain]}-{>SC1[resname]}{>SC1[resid]}