Acceptable pressure values

From: Fabio Zegarra (
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

langevinPiston on
langevinPistonTarget 1.01325
langevinPistonPeriod 100.
langevinPistonDecay 50.
langevinPistonTemp 300

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,

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:29 CST