[gmx-users] RE : long-term drift and crash
Mark.Abraham at anu.edu.au
Wed Aug 15 06:58:54 CEST 2007
BON Michael wrote:
> Hi and thanks,
> The pressure is stable, the mean value is -280 bar, which sounds normal, and it is isotropic (Pres-XX = Pres-YY = Pres-ZZ = -280 bar)
That value doesn't sound too normal to me, depending on the size of the
fluctuations and the length of time over which you've measured that
average, and/or whether the density is reasonable. Perhaps you should
try an NPT equilibration stage as suggested here
order to fix the density.
> I also tried with no constraint (I forgot to mention it in my previous mail) but it didn't solve anything.
> I did a proper energy minimization, there is no warning, error message, wierd energy at any moment. Moreover, I tried to simulate many different systems, doing each time a good minimization, and I always get this strange behaviour.
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