Fixed GROMOS assignment of PRO-NH terminus torsions

[alexxy/gromacs.git] / share / top / gromos53a6.ff / aminoacids.n.tdb

diff --git a/share/top/gromos53a6.ff/aminoacids.n.tdb b/share/top/gromos53a6.ff/aminoacids.n.tdb
index 3d58ae40b3bada8cf0f539e303cbe82d062506ac..6a116ec222c02ecc9801985bf8b3a1f8634f152c 100644 (file)
--- a/share/top/gromos53a6.ff/aminoacids.n.tdb
+++ b/share/top/gromos53a6.ff/aminoacids.n.tdb
@@ -21,7 +21,7 @@ CA    N       H1      ga_11
 CA     N       H2      ga_11
 CA     N       H3      ga_11
 [ dihedrals ]
-H1     N       CA      C       gd_29
+H1     N       CA      C       gd_39
 
 [ NH2 ]
 [ replace ]
@@ -40,7 +40,7 @@ H1    N       H2      ga_10
 CA     N       H1      ga_11
 CA     N       H2      ga_11
 [ dihedrals ]
-H1     N       CA      C       gd_29
+H1     N       CA      C       gd_39
 
 [ PRO-NH2+ ]
 [ replace ]
@@ -60,7 +60,7 @@ CA    N       H2      ga_11
 CD     N       H1      ga_11
 CD     N       H2      ga_11
 [ dihedrals ]
-H1     N       CA      C       gd_29
+CD     N       CA      C       gd_39
 
 [ PRO-NH ]
 [ replace ]
@@ -73,6 +73,8 @@ N     H       gb_2
 [ angles ]
 CA     N       H       ga_11
 CD     N       H       ga_11
+[ dihedrals ]
+CD      N       CA      C       gd_39
 
 [ GLY-NH3+ ]
 [ replace ]
@@ -95,5 +97,5 @@ CA    N       H1      ga_11
 CA     N       H2      ga_11
 CA     N       H3      ga_11
 [ dihedrals ]
-H1     N       CA      C       gd_29
+H1     N       CA      C       gd_39