[gmx-developers] question about repeated dihedraltyeps

[Roland Schulz]

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).

Roland


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?
>
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
>
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