[gmx-users] bug in aminoacids.c.tdb (gromos 54a7) ?

fciocco fciocco at gmail.com
Tue Dec 24 20:08:47 CET 2013


I'm not sure if this is a bug, but I have noted that in aminoacids.c.tdb
(gromos 54a7 FF) two different dihedrals are defined for the same set of

for [ COO- ] C-termini:

[ dihedrals ]
N       CA      C       O2      gd_45
N       CA      C       O2      gd_42

and for [ COOH ]:

[ dihedrals ]
N       CA      C       O       gd_45
N       CA      C       O       gd_42
CA      C       O       HO      gd_12


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