Re: [AMBER] 'shake problem' and soft core potential

From: <steinbrt.rci.rutgers.edu>
Date: Tue, 19 Apr 2011 05:02:59 -0400 (EDT)

Hi,

>> 'vlimit exceeded for step 1759; vmax = 30.3383

your simulation ran for 1759 steps, so it cant be a major setup problem.

>> NITER, NIT, LL, I and J are : 0 0 360 720 721

Try running it with ntwx=1 and check the trajectory until the crash,
especially atoms 720 and 721 (+-1). When you compare both V0 and V1 you
should see what goes wrong, maybe some atoms going out of sync?

Thomas

Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Tue Apr 19 2011 - 02:30:03 PDT
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