[gmx-users] Calculate Bulk Pressure Tensor?

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


Hi,

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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