Hi,
> Again, the job stopped, in NSTEP = 1.
did your minimization run ok? Does the job hang or crash, i.e. are the
sander processes still running? Does it run in serial sander? Check your
queueing system output, sometimes error messages end up there. Try
nstlim=10,ntpr=1,ntwx=1 and visualize your trajectory. Try with a smaller
timestep. This is hard to fix from afar, you just need to try more
things...
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Mon Feb 13 2012 - 04:00:02 PST
