[gmx-users] RE: strange mesage

[Martina Bertsch, PhD]

Greetings, Tanos.

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.

Best regards,
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
>40e+06
>
>What does it means ???????
>
> Thanks in advance.
> Tanos Franca - IME
> Rio de Janeiro Brazil
>
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