From: Fabio Zegarra (fabiozegarra7_at_gmail.com)
Date: Fri May 23 2008 - 17:24:22 CDT
Dear NAMD users:
I am simulating a small protein in solution (NPT with around 6000 water
molecules) using langevin dynamics to control the temperature, and langevin
piston to control the pressure
I have found that the average of PRESSAVG varies between 1.5 and 2; while
the average of PRESSURE is around -20.
I tried using a wide range of parameters recommended in literature.
Additionally, I checked the correct minimization and the time of the
simulation I used is up to 5ns.
I would like to know if these values of PRESSAVG and PRESSURE are
Thank you in advance,
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