[gmx-users] water box with prescribed volume and density
grivet at cnrs-orleans.fr
Thu Apr 1 16:15:30 CEST 2010
Le mardi 30 mars 2010 à 12:26 -0400, Justin A. Lemkul a écrit :
> > Having cleared the first hurdle, I ran mdrun for steepest descent (5832
> > molecules). The program stopped after 2067 steps, with maximum force =
> > 1.58E02 on atom 4870. How important is that warning?
> What warning? This one?
I wanted to know what maximum force was acceptable at this stage of the
> > The volume and density evolved rather smoothly to reasonable values. I
> > have two values for the density; according to the .log file, it is
> > 0.9937E03 and according to g_energy, it is 1.015E03; which should I
> > believe?
> Probably g_energy. See the manual, Appendix C. How many values in the .log
> file are you looking at? Anything printed there is just an instantaneous value,
> and may not represent the actual average over the simulation.
You're right; both give identical averages.
rlist, rcoulomb and rvdw were all set to 1.0; is that reasonable ?
Thank you for your time and help
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