On Fri, 2014-05-09 at 19:13 +0530, Sourav Purohit wrote:
> The pressure values are all negative. Thats why I had a doubt.
This is to be expected when the box size starts to shrink. tleap
creates solvent boxes that are too large, so while the box shrinks the
pressure should be negative. Once the density 'equilibrates', you
should see large pressure fluctuations around 0 to 1 bar (high positive
to high negative).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri May 09 2014 - 07:30:03 PDT
