[gmx-users] Adding a new force field to Gromacs
David van der Spoel
spoel at xray.bmc.uu.se
Sat Mar 17 19:02:34 CET 2007
Yang Ye wrote:
> Actually it is about to add a new form of potential energy function.
> A quick but dirty method is to user User Table for NB interaction. Check
> it from the manual.
> Yang Ye
> Tandia, Adama wrote:
>> Dear ALL:
>> Is it documented somewhere how can one add a new non-bonded force field
>> into Gromacs? I'm interested on adding the Stillinger-Weber force field,
>> with two and three body contributions. Has anyone ever tried this
>> Thanks in advance for your answers.
Except that gromacs can not do three body nonbonded interactions. It
wouldn't be very hard to add the force calculations, but the input would
be slightly more involved. If you want to do this yourself then we
should move this thread to the developers mailing list.
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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