[gmx-users] ewald,pme + bham potentials
gmx at 4ka.mipt.ru
gmx at 4ka.mipt.ru
Wed Jan 21 18:26:02 CET 2004
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
<>
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