[gmx-users] ewald,pme + bham potentials

[David]

On Thu, 2004-01-22 at 09:23, 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
> <>
> 
>  
start by setting nstlog = 1
and check the energies. WHich one is going berserk?

Is it an infinite crystal (i.e. with PBC)?
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++