[gmx-users] average of pressure
ki_moghaddam at yahoo.com
Sat Dec 7 11:54:23 CET 2013
Dear GMX Users
I want to study DNA-ligand interaction. I run simulation in NVT (from 0 to 300K) then NPT(300K) step for equilibration. After 200 ps equilibration in 2 steps, average of temperature and pressure reach to 299.9 K and -0.5 bar. I have a question about pressure average.
Should the average pressure reach to 1bar (ref pressure) in equilibration step or in production step? Should I run equilibration step in the longer time until the average pressure reach to 1bar?
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