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 <[email protected]> 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 < > [email protected]> 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 > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to [email protected]. > > > > > > -- > Tsjerk A. Wassenaar, Ph.D. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
