[gmx-users] Pressure Calculation

[Farshid Mostowfi]

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.

Regards,
Farshid
Ph.D student
Mechanical Engineering Dept.
University of Alberta