[gmx-developers] question about repeated dihedraltyeps
roland at utk.edu
Wed May 7 04:54:02 CEST 2014
Are you trying to do several improper dihedrals? I don't think this is
implemented. Type 9 is for several proper ones (for charmm force field).
On Tue, May 6, 2014 at 10:02 PM, Shirts, Michael R. (mrs5pt) <
mrs5pt at eservices.virginia.edu> wrote:
> "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?
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
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