[gmx-users] Pressure Calculation

Farshid Mostowfi farshid at ualberta.ca
Sat Jul 10 20:44:48 CEST 2004

Hello Everyone;

I have a problem with pressure calculations. Based on the manual (pp 21, eq 
3.16) the pressure tensor is calculated using the difference between kinetic 
energy and virial tensor : P=2/V*(Ekin-Vir)
I extracted the kinetic energy, virial and pressure tensors using g_energy 
from energy file, but they don't match and I don't know why. 
Is there anybody who can help me with this problem?
Thanks in advance.

Ph.D student
Mechanical Engineering Dept.
University of Alberta

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