[gmx-users] ewald,pme + bham potentials
spoel at xray.bmc.uu.se
Wed Jan 21 20:24:00 CET 2004
On Thu, 2004-01-22 at 11:15, gmx at 4ka.mipt.ru wrote:
> > > > Is it an infinite crystal (i.e. with PBC)?
> > >
> > > Yes, it is.
> > The energy shows that it is the coulomb interactions. Do you have a
> > number of exclusions set to something reasonable (2-3)? Are there
> > chemical bonds between the atoms in your topology? Or constraints?
> No bonds, no constrains.
> My top:
OK, I think your best bet is a table lookup potential. Check archives,
manual, and maybe even the code (tables.c)
David van der Spoel, PhD, Assist. 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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