Lee-Ping wrote:
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.
Mark
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