[gmx-users] ewald,pme + bham potentials

gmx at 4ka.mipt.ru gmx at 4ka.mipt.ru
Wed Jan 21 18:26:02 CET 2004

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


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