[gmx-users] Calculate Bulk Pressure Tensor?

[Erik Marklund]

29 mar 2012 kl. 04.10 skrev Weilong Zhao:

> 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.
> 

I don't think that's possible, considering how gromacs calculates the pressure from the virial. See section 4.8.2 of the manual.

Erik

> -- 
> Weilong Zhao
> Graduate Student
> Department of Polymer Science
> University of Akron
> Akron, OH 44325
> 
> -- 
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-----------------------------------------------
Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 6688        fax: +46 18 511 755
erikm at xray.bmc.uu.se
http://www2.icm.uu.se/molbio/elflab/index.html

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