Justin, Only problem is I need to change this parameter energygrps
to track the energy on specific groups in the simulation. Is there a way to modify the simulation parameters to track these energies? On Sun, May 23, 2010 at 5:07 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > John Shultz wrote: >> >> I want to run a subset of an original trajectory. I know how to get >> the tpr consisting of the subset. How do I modify the simulation with >> a new mdp file and then run the mdrun? I was referencing these >> instructions >> > > If you have a .tpr file, then the .mdp file is a step backwards. You don't > need it. > > Assuming you want to do some sort of re-run procedure, you simply have to > run: > > mdrun -s subset.tpr -rerun original.xtc > > (where original.xtc is your trajectory file that contains the same subset of > atoms as subset.tpr) > > -Justin > >> http://manual.gromacs.org/current/online/tpbconv.html >> 3nd. by creating a tpx file for a subset of your original tpx file, >> which is useful when you want to remove the solvent from your tpx >> file, or when you want to make e.g. a pure Ca tpx file. WARNING: this >> tpx file is not fully functional. > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > -- 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/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/mailing_lists/users.php
