[gmx-users] pressure average

[kiana moghaddam]

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?

Best Regards