[gmx-users] RE: strange mesage
Martina Bertsch, PhD
mbe404 at lulu.it.northwestern.edu
Mon Mar 22 21:49:00 CET 2004
VCM stands for the "velocity of the center of mass". Try running a short energy minimization (EM) before restarting your MD. If after performing EM, your position restrained MD still crashes, giving error messages such as:
"Large VCM (System)..."
try a short PR equilibration stage without pressure scaling (coupling), i.e., modify the pr1.mdp file:
p coupling no
Then, in pr2.mdp re-establish the p coupling as desired.
Martina Bertsch, Ph.D.
tanos at ime.eb.br wrote:
> Hi folks,
> I finding the messages bellow in my mdlog.log files. The first one was:
>Large VCM (group rest): -0.00000, -79564036107991958239722864640.00000,
>-402758638709975810048.00000, ekin-cm: inf
>Then I started again from the point where it stopped and again the same happened:
>Large VCM (group rest): 0.00000, 3.05815, -0.00000, ekin-cm: 3.775
>What does it means ???????
> Thanks in advance.
> Tanos Franca - IME
> Rio de Janeiro Brazil
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