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.
It won't work out of the box, but in principle it is not very difficult.
Appendix B4 describes which files to modify.
--
David.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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