Hi,
hm, only minimizations are affected? but still, the code should not hang
without an error message at all and especially not on only one process.
Just out of curiosity, would a normal TI-MD work ok for one of the cases
where the minimization fails? If you do say 300 steps of min and then
start the MD? I know that's no solution, but would be interesting to
see...
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Tue Feb 08 2011 - 10:00:17 PST
