No. Theoretically useful, but not implemented. Mark
On Tue, Sep 17, 2013 at 4:45 PM, Guanglei Cui <amber.mail.arch...@gmail.com> wrote: > Thanks. Is it possible to dump the parameters in the tpr file to a mdp file? > > > On Tue, Sep 17, 2013 at 3:20 PM, Mark Abraham <mark.j.abra...@gmail.com>wrote: > >> mdrun -nsteps in 4.6 overrides the number of steps in the .tpr >> >> Mark >> >> On Tue, Sep 17, 2013 at 8:55 PM, Guanglei Cui >> <amber.mail.arch...@gmail.com> wrote: >> > Dear GMX users, >> > >> > I'm new to Gromacs. So apologies if this question is too simple. >> > >> > I downloaded top/tpr files from the supplementary material of a published >> > paper. The nsteps set in the tpr file is 100ns. I wish to do a small test >> > run. Is there any way I can modify that? I've tried to create a mdp file >> > that best matches the parameters found through gmxdump, but it gives me a >> > lot of LINCS error. I can upload the mdp file and gmxdump file if you are >> > kind to help. Thanks in advance. >> > >> > Best regards, >> > -- >> > Guanglei Cui >> > -- >> > 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 >> > > > > -- > Guanglei Cui > -- > 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
