[gmx-users] How to add user-specific force field parameters in Gromacs?
spoel at xray.bmc.uu.se
Sun May 29 11:40:33 CEST 2005
On Sun, 2005-05-29 at 15:37 +0800, chuanjiewu at 126.com wrote:
> Hi, my friends,
> In our work of computer-aided drug design, we are to develop the
> inhibitor-spcific force field parameters in our binding free energy
> calculations. We can develop force field parameters with the
> functionals of AMBER, CHARMM, CFF, and that of our own force field
> TEAM (a fragment based force field with the functional similar to
> COMPASS and CFF).
> We wonder how many ways in GROMACS povided for introducing the newly
> developed force field parameters? And how to do them? What files are
> involved in the editing?
It's described in CHapter 5 of the manual.
If you'd want to base it on the OPLS ff it would be ffoplsaanb.itp for
atomtypes and Van der Waals params, ffoplsaabon.itp for bonded forces
> Thanks a lot for advance!
> Best wishes,
> Chuanjie Wu
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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://xray.bmc.uu.se/~spoel
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