Hi,
well I tryed what you said: set in minimization input, for lambda=0.4 only,
maxcyc=400. In this case, the simulation ran without any problems until the
end.
How can I interpret this?
Thanks in advance,
Sílvia
2011/2/8 <steinbrt.rci.rutgers.edu>
> 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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--
Sílvia Alexandra Pinto Martins
PhD student
Chemistry Department
Faculty of Sciences
University of Porto
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Received on Wed Feb 09 2011 - 03:30:15 PST
