[gmx-users] More dihedrals generated than provided in the force field & "No default Proper Dih. types" as a result
tyugashev at niboch.nsc.ru
Wed Dec 27 16:32:44 CET 2017
I'm building a protein with a cubic [Fe4S4] cluster using parameters
from a published paper.
This parameters provide only two dihedral angles types (S-FE-SG-CB and
FE-S-FE-SG, where S and FE belong to the cluster and SG and CB belong to
the Cys residue).
GROMACS automatically generates far more dihedrals with types like
S-FE-S-FE (looks like all of them are inta-cluster) which are omitted in
the source paper and are explicitly stated to be redundant for MD.
However grommp generates errors and stops:
ERROR 49 [file topol.top, line 32916]:
No default Proper Dih. types
How to solve this problem?
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