If the frame was saved to the trajectory file, just extract it with trjconv -dump $timeframe -o conf.gro
and continue your MD. No need for any additional energy minimizations, of course. Dr. Vitaly Chaban On Wed, May 29, 2013 at 12:45 PM, Андрей Гончар <gontc...@gmail.com> wrote: > Hello, I've got a question. Is there a way to continue MD simulation, not > from last state but from specific time of MD? Say we have made a MD, have > analysed it and have found an interresting molecule conformation at > specific frame. Can we continue from this point or we should extract this > frame, make all minimisations etc.? > > -- > Andrew Gonchar > Андрей Гончар > -- > 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
