On Fri, Apr 19, 2013 at 3:30 AM, Fahimeh Baftizadeh < fahimeh.baftiza...@googlemail.com> wrote:
> Hello, > > I have a 2 tpr files which are identical. This is true only if gmxcheck agrees with you :-) > Then I am doing a single step MD > (I put n_step=0) simulation just to compute the total energy of a certain > configuration. > Not recommended. See http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy These tpr files give me different energy values ... when I run it on my > computer or on another computer. Even the gromacs version is the same in > both computers. I compiled gromacs identical in both computers. > See also http://www.gromacs.org/Documentation/Terminology/Reproducibility. You may want mdrun -reprod Mark > > Can you help me to figure it out? > Thanks > Fahimeh > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
