From 5300c0ac76310300073baa4027a2b289e0b55d5b Mon Sep 17 00:00:00 2001 From: Peter Kroon Date: Fri, 5 Apr 2024 11:38:43 +0200 Subject: [PATCH] Fix #558 by inverting the link logic generating charged backbone charge dummy exclusions for polarizable forcefields --- vermouth/data/force_fields/elnedyn22p/aminoacids.ff | 5 +++++ vermouth/data/force_fields/martini22p/aminoacids.ff | 2 +- 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/vermouth/data/force_fields/elnedyn22p/aminoacids.ff b/vermouth/data/force_fields/elnedyn22p/aminoacids.ff index dace4d1a..7ec3bc7b 100644 --- a/vermouth/data/force_fields/elnedyn22p/aminoacids.ff +++ b/vermouth/data/force_fields/elnedyn22p/aminoacids.ff @@ -687,3 +687,8 @@ SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"} ;[ features ] ;disulfide +; Exclusions between the charged terminii and the charge dummies +[ link ] +resname $protein_resnames +[ exclusions ] +BB {"atype": "Qd|Qa"} XX {"atomname": "SCP|SCN"} diff --git a/vermouth/data/force_fields/martini22p/aminoacids.ff b/vermouth/data/force_fields/martini22p/aminoacids.ff index dc8d1b11..0931caea 100644 --- a/vermouth/data/force_fields/martini22p/aminoacids.ff +++ b/vermouth/data/force_fields/martini22p/aminoacids.ff @@ -894,4 +894,4 @@ SC1 >SC1 1 0.24 {"comment": "Disulfide bridge"} [ link ] resname $protein_resnames [ exclusions ] -BB {"atype": "Qd|Qa"} *XX {"atomname": "SCP|SCN"} +BB {"atype": "Qd|Qa"} XX {"atomname": "SCP|SCN"}