[gmx-users] Calculate Bulk Pressure Tensor?

Weilong Zhao wz24 at zips.uakron.edu
Thu Mar 29 04:10:45 CEST 2012


I was trying to calculate the pressure tensors for one of my solid crystal
systems. I notice that g_energy does have this option---pressure xx,
pressure yy and pressure zz, however the results seem to be a function of
running time. How can I extract information about pressure tensor at
different position of my solid system? If gromacs allows me to do so, do I
need to integrate the tensor value from one position to another position?
Thanks very much for reading! Your kind help is greatly appreciated.

Weilong Zhao
Graduate Student
Department of Polymer Science
University of Akron
Akron, OH 44325
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