[gmx-users] ewald,pme + bham potentials

[gmx at 4ka.mipt.ru]

> For me, the best result was the cell exploded in seveval steps. Do you use
> BKS potential? I think a possible reason is in the potential itself:
 
  I don't think so. Bham acts pretty  well for SiO2 .

> U->-inf when r->0.
>And there is probably no easy way to add an 30-6 LJ
> potential to fix this glitch in Gromacs.
> 
> Lianqing
> 
> 
> On Thu, 22 Jan 2004 gmx at 4ka.mipt.ru wrote:
> 
> > Hello.
> >I've spent some days trying to make simulations in sio2
> >using Bham potentials with ewald,pme but without success (I've told about my attempts before ).
> >Just wonder, have anybody simulated systems with such combinations of 
> >potentials and calculation algorithms before and got positive results?
> >If so, I'll go on in my attempts, if not -- give up.
> >System always fails on first step and mdrun dumpes core with Ewald or 
> >writes bad values to the out.gro at  last step ( i used nsteps=1,2 ):
> ><>
> > 1115Si      Si 1115     NaN     NaN     NaN     NaN     NaN     NaN
> > 1116Si      Si 1116     NaN     NaN     NaN     NaN     NaN     NaN
> ><>
> >
> > 
> >