[gmx-users] accessing pressure components from trajectory file
tsjerkw at gmail.com
Tue Sep 1 19:55:25 CEST 2015
Those components will be in the energy file if you do anisotropic pressure
coupling. You can't retrieve them from the trajectory, although you can
rerun the trajectory to obtain them.
On Tue, Sep 1, 2015 at 7:48 PM, Aishwary Shivgan <
aishwaryshivgan55 at gmail.com> wrote:
> Hi gromacs users,
> I want to get pressure data from trajectory file from each
> frame. g_energy gives me only averaged values at each frame but I want Pxy,
> Pxx, Pxz and all such pressure components at each frame to calculated
> viscosity using green-kubo method.
> Is there way to direct way to get them instead of writing code for it?
> Thank you,
> Aishwary Shivgan
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Tsjerk A. Wassenaar, Ph.D.
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