[AMBER] Problem with using Monte Carlo Barostat algorithm in pmemd cuda

From: Roma Mukhopadhyay <roma1988.nmsu.edu>
Date: Sat, 17 Feb 2018 04:07:06 +0000

Dear all,


I have been trying to simulate my molecule of interest using barostat=1, which uses Monte Carlo Barostat algorithm in pmemd cuda, but the simulation keeps on crashing within 0.5 ns giving NaN values for energy. However when I run the same simulation in pmemd platform it works fine. Has anyone faced the same issue?


Is their any specific way to overcome this issue in pmemd cuda platform? I have seen if I use Berendsen algorithm this problem does not arise at all.


Any and all help is highly appreciated.


Thanks

Roma
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Received on Fri Feb 16 2018 - 20:30:02 PST
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