[gmx-users] Inclusion of an angle-angle cross term?
Mark.Abraham at anu.edu.au
Wed Jun 20 18:04:33 CEST 2007
> Hi there,
> I'm working on fitting some force field parameters to a batch of ab-initio
> single-point force calculations, and the fit still needs improvement. I'm
> thinking of including an angle-angle cross term in my custom force field,
> but so far I haven't found that GROMACS can implement this. I think that
> five atom labels and three parameters are needed to describe such an
> interaction; can GROMACS do this right now? Thanks.
I don't think so... but check out src/gmxlib/ifunc.c and
src/gmxlib/bondfree.c for what there is there.
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