[gmx-users] pressure in NPT and NVT

Nilesh Dhumal ndhumal at andrew.cmu.edu
Fri May 13 15:01:04 CEST 2011


I am using NPT simulation for water - spce model (opls-aa force field).
I have the reference pressure set at ref_p = 1.0 bar.
I checked the average pressure using g_energy and it is 2.81972 bar.

Why there increase in pressure?

For NVT simulatin I get the value around average pressure 710.685 bar.

I am running the simulation at 295 k and  average temp. is 294.98 K which
look ok.

Can you tell why there is increase in pressure for NPT and  why there is
so high value of pressure in NVT.

I am using gromacs version 4.0.7.



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