[gmx-users] ewald,pme + bham potentials
spoel at xray.bmc.uu.se
Wed Jan 21 18:54:01 CET 2004
On Thu, 2004-01-22 at 09:23, gmx at 4ka.mipt.ru wrote:
> 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)?
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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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