[gmx-users] Inclusion of an angle-angle cross term?

[David van der Spoel]

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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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