[gmx-users] accessing pressure components from trajectory file

[Aishwary Shivgan]

How can I get these pressure values using - rerun option?
Meaning what changes should be made to mdp file to make new tpr which can
give me pressure outputs?

On Tue, Sep 1, 2015 at 11:25 PM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Aishwary,
>
> 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.
>
> Cheers,
>
> Tsjerk
>
> 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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