From 93362cee721ffcd7b8d8160d25250f0d7471d303 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Wed, 3 Feb 2010 11:57:58 +0100 Subject: [PATCH] updated Gromos c-termini databases for pdb2gmx changes --- share/top/gromos43a1.ff/aminoacids.c.tdb | 3 +-- share/top/gromos43a2.ff/aminoacids.c.tdb | 3 +-- share/top/gromos45a3.ff/aminoacids.c.tdb | 14 ++++++-------- 3 files changed, 8 insertions(+), 12 deletions(-) diff --git a/share/top/gromos43a1.ff/aminoacids.c.tdb b/share/top/gromos43a1.ff/aminoacids.c.tdb index fe24cf673c..7a89b3570c 100644 --- a/share/top/gromos43a1.ff/aminoacids.c.tdb +++ b/share/top/gromos43a1.ff/aminoacids.c.tdb @@ -24,8 +24,7 @@ C CA O2 O1 gi_1 [ replace ] C C C 12.011 0.53 O O OA 15.9994 -0.548 -[ delete ] -OXT +OXT OT O 15.9994 -0.38 [ add ] 1 2 OT C CA N O 15.9994 -0.38 diff --git a/share/top/gromos43a2.ff/aminoacids.c.tdb b/share/top/gromos43a2.ff/aminoacids.c.tdb index fe24cf673c..7a89b3570c 100644 --- a/share/top/gromos43a2.ff/aminoacids.c.tdb +++ b/share/top/gromos43a2.ff/aminoacids.c.tdb @@ -24,8 +24,7 @@ C CA O2 O1 gi_1 [ replace ] C C C 12.011 0.53 O O OA 15.9994 -0.548 -[ delete ] -OXT +OXT OT O 15.9994 -0.38 [ add ] 1 2 OT C CA N O 15.9994 -0.38 diff --git a/share/top/gromos45a3.ff/aminoacids.c.tdb b/share/top/gromos45a3.ff/aminoacids.c.tdb index f1a29f5753..7a89b3570c 100644 --- a/share/top/gromos45a3.ff/aminoacids.c.tdb +++ b/share/top/gromos45a3.ff/aminoacids.c.tdb @@ -2,10 +2,9 @@ [ COO- ] [ replace ] -C C 12.011 0.27 -[ replace ] -O O1 OM 15.9994 -0.635 -OXT O2 OM 15.9994 -0.635 +C C C 12.011 0.27 +O O1 OM 15.9994 -0.635 +OXT O2 OM 15.9994 -0.635 [ add ] 2 8 O C CA N OM 15.9994 -0.635 @@ -23,10 +22,9 @@ C CA O2 O1 gi_1 [ COOH ] [ replace ] -C C 12.011 0.53 -O OA 15.9994 -0.548 -[ delete ] -OXT +C C C 12.011 0.53 +O O OA 15.9994 -0.548 +OXT OT O 15.9994 -0.38 [ add ] 1 2 OT C CA N O 15.9994 -0.38 -- 2.11.4.GIT