Hi Aishwary, Sorry, I appear to be a bit fuzzy. The virial/pressure matrices are written for any type of pressure coupling. Check Vir-* and Pres-* entries:
17 Density 18 pV 19 Enthalpy 20 Vir-XX 21 Vir-XY 22 Vir-XZ 23 Vir-YX 24 Vir-YY 25 Vir-YZ 26 Vir-ZX 27 Vir-ZY 28 Vir-ZZ 29 Pres-XX 30 Pres-XY 31 Pres-XZ 32 Pres-YX 33 Pres-YY 34 Pres-YZ 35 Pres-ZX 36 Pres-ZY 37 Pres-ZZ 38 #Surf*SurfTen Cheers, Tsjerk On Tue, Sep 1, 2015 at 8:37 PM, Aishwary Shivgan < aishwaryshivga...@gmail.com> wrote: > 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 <tsje...@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 < > > aishwaryshivga...@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 > > > -- > > > 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 gmx-users-requ...@gromacs.org. > > > > > > > > > > > -- > > 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 gmx-users-requ...@gromacs.org. > > > -- > 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 gmx-users-requ...@gromacs.org. > -- 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 gmx-users-requ...@gromacs.org.