[gmx-users] Inclusion of an angle-angle cross term?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 20 20:21:43 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.
It won't work out of the box, but in principle it is not very difficult.
Appendix B4 describes which files to modify.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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