On Sat, Oct 16, 2010, Cheng-I Lee wrote:
>
> I worked on REMD of the protein
> Carlos asked:
> > how long into REMD before it crashed?
> > > vlimit exceeded for step 0; vmax = 20.5344
> > > The job stopped for exceeded velocity.
I should let the REMD people chew on this, but will add a couple of points:
1. It would be very interesting to know whether "step 0" above is really at
the beginning of the REMD run, or whether REMD has been going for some time.
2. The "vlimit exceeded" message is not an error message, just informational.
Have you carefully checked every output and log file? Look for SHAKE error,
which is likely to be the immediate cause of the job stopping, but it might be
something else.
3. Try a bit of equilibration, then REMD with dt=0.001. With GB at high
temperatures and fairly weak Langevin coupling, you are very close to the edge
of stability at dt=0.002. It could just be that you were lucky with the
neutral pH simulation, and unluky at lower pH.
...good luck...dac
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Received on Sat Oct 16 2010 - 07:30:04 PDT
