[gmx-users] Pressure Calculation
spoel at xray.bmc.uu.se
Sat Jul 10 22:16:21 CEST 2004
On Sat, 2004-07-10 at 20:44, Farshid Mostowfi wrote:
> 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?
check units. there is a magic factor 16.6 somewhere.
> Thanks in advance.
> Ph.D student
> Mechanical Engineering Dept.
> University of Alberta
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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