[gmx-users] ewald,pme + bham potentials

[David]

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.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++