[gmx-users] ewald,pme + bham potentials
lzheng at me.rochester.edu
Wed Jan 21 19:06:01 CET 2004
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:
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.
On Thu, 22 Jan 2004 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
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