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

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 20 20:24:12 CEST 2007

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.
> - Lee-Ping Wang
and table 5.4 shows that there already is a 5 atom interaction. 
Otherwise this is more a developer question.

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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