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
