[gmx-developers] question about repeated dihedraltyeps
Shirts, Michael R. (mrs5pt)
mrs5pt at eservices.virginia.edu
Wed May 7 04:08:38 CEST 2014
"Type 9 allows multiple potential functions to be applied automatically to
a single dihedral
in the [ dihedral ] section when multiple parameters are deﬁned for the
same atomtypes in
the [ dihedraltypes ] section."
However, when I try this, grompp says:
"Overriding Proper Dih. parameters.
Use dihedraltype 4 to allow several multiplicity terms.
old: 0 1 3 0 1 3
new: HC CT CT HC 9 0 5 4
Should the code be checking for type 9, not type 4, since type 4 are
explicitly improper dihedrals?
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
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