[gmx-users] Pressure Calculation
farshid at ualberta.ca
Sat Jul 10 20:44:48 CEST 2004
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.
Mechanical Engineering Dept.
University of Alberta
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