On Tue, Dec 08, 2015, Starovoytov, Oleg wrote:
>
> I have a problem running amber 14 (sander.MPI) for
> the box of POL3 water (nat=216).
Try first with a serial run (using sander rather than sander.MPI).
Also, use constant volume (ntb=1, ntp=0) first, before going to constant
pressure. The fact that you obtain a pressure of NaN is a hint, but doesn't
really say what is wrong. You should set cut to 8-10, but I don't think that
is cause of the problem you are seeing.
....dac
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Received on Sat Dec 12 2015 - 08:00:03 PST
