Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Martini3 #86

Merged
merged 8 commits into from
Jun 14, 2018
Merged

Martini3 #86

Changes from 1 commit
Commits
Show all changes
8 commits
Select commit Hold shift + click to select a range
81a1e49
Add ff file for martini3
jbarnoud Mar 26, 2018
ba2338f
Add mapping files for martini 3
jbarnoud Mar 26, 2018
b006bfa
Fix virtualsiten format in ITP
jbarnoud Mar 27, 2018
fab2f00
Update martini 3 ff
jbarnoud Mar 27, 2018
b154d5b
Fix version inconsistencies
jbarnoud Jun 12, 2018
bf9a464
Fix typo in data
jbarnoud Jun 14, 2018
2809758
Avoid opening pathlib.Path directly
jbarnoud Jun 14, 2018
2d8fc6a
Python 3.4 does not have all unpacking magic
jbarnoud Jun 14, 2018
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
Next Next commit
Update martini 3 ff
  • Loading branch information
@jbarnoud
jbarnoud committed Jun 5, 2018
commit fab2f0000ac2509f9620563c583a0145a6d4e64b
4 changes: 2 additions & 2 deletions vermouth/data/force_fields/martini30/aminoacids.ff
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -421,7 +421,7 @@ TRP 1
6 5 3 2 2 180.0 60.0 ; to keep plane fixed

[ virtual_sitesn ]
; 29 2 31 30 28 27 ; TRP
4 6 5 3 2 -- 2

;;; Links

Expand All @@ -435,7 +435,7 @@ BB +BB 1 0.350 1250 {"group": "Backbone bonds"}
resname $protein_resnames
[ dihedrals ]
#meta {"group": "SC-BB-BB-SC scFix"}
SC1 BB +BB +SC1 1 dihedral(SC1,BB,+BB,+SC1) 100
SC1 BB +BB +SC1 1 dihleft(SC1,BB,+BB,+SC1|.0f) 75 1

[ link ]
resname $protein_resnames
Expand Down