On Fri, Jan 04, 2008, Pankaj R. Daga wrote:
>
> I am running one equilibration using NTP conditions. During simulation, I am
> observing one message repetitively, mentioning
> "check COM velocity, temp: 0.002756 0.01(Removed)
This looks harmless.
>
> The simulation runs for few thousand cycles (almost half the way) and then
> stops with no message. Could anyone suggest where am I going wrong?
Not without a lot more information. Look at the energies and structures at
the beginning and end of your simulation.
> I tried to run simulation using keyword "nscm =100", However this keyword
> didn't help.
OK..that was worth doing, but suggests that center of mass motion is not the
problem.
...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat Jan 05 2008 - 00:03:40 PST
