Fixed GROMOS assignment of PRO-NH terminus torsions

[alexxy/gromacs.git] / share / top / gromos43a1.ff / aminoacids.n.tdb

diff --git a/share/top/gromos43a1.ff/aminoacids.n.tdb b/share/top/gromos43a1.ff/aminoacids.n.tdb
index 7b513a1fab5a03dc73d4c937e33173297d1da742..d14447ec3316d805e7ac65fd8c589d947530e267 100644 (file)
--- a/share/top/gromos43a1.ff/aminoacids.n.tdb
+++ b/share/top/gromos43a1.ff/aminoacids.n.tdb
@@ -21,7 +21,7 @@ CA    N       H1      ga_10
 CA     N       H2      ga_10
 CA     N       H3      ga_10
 [ dihedrals ]
-H1     N       CA      C       gd_14
+H1     N       CA      C       gd_19
 
 [ NH2 ]
 [ replace ]
@@ -39,7 +39,7 @@ H1    N       H2      ga_9
 CA     N       H1      ga_10
 CA     N       H2      ga_10
 [ dihedrals ]
-H1     N       CA      C       gd_14
+H1     N       CA      C       gd_19
 
 [ PRO-NH2+ ]
 [ replace ]
@@ -57,7 +57,7 @@ CA    N       H2      ga_10
 CD     N       H1      ga_10
 CD     N       H2      ga_10
 [ dihedrals ]
-H1     N       CA      C       gd_14
+CD     N       CA      C       gd_19
 
 [ PRO-NH ]
 [ replace ]
@@ -70,6 +70,8 @@ N     H       gb_2
 [ angles ]
 CA     N       H       ga_10
 CD     N       H       ga_10
+[ dihedrals ]
+CD      N       CA      C       gd_19
 
 [ GLY-NH3+ ]
 [ replace ]
@@ -92,5 +94,5 @@ CA    N       H1      ga_10
 CA     N       H2      ga_10
 CA     N       H3      ga_10
 [ dihedrals ]
-H1     N       CA      C       gd_14
+H1     N       CA      C       gd_19