[gmx-users] ewald,pme + bham potentials

[gmx at 4ka.mipt.ru]

On Wed, 21 Jan 2004 19:29:19 +0100
David <spoel at xray.bmc.uu.se> wrote:

> 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)

Thank you for advice.