I do have the .mdp file. Main thing I was concerned about were details like number of water molecules added and number of counter ions added. Does gmxdump output that information?
On Mon, Nov 4, 2013 at 12:19 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 11/4/13 7:14 AM, Ankita Naithani wrote: > >> Hi Justin, >> >> Thank you for your reply. I did give the .tpr file but the job terminated >> after few frames only. Also, if that is not helpful, do you have any >> > > There are no frames in a .tpr file. I suspect you're simply issuing the > command incorrectly, but since you haven't shown us what you're doing, > there's little else to suggest. > > > suggestions to recover the essential information which you would include >> as >> part of methods? >> >> > The .mdp file has all the instructions for the simulation. If you don't > have that around for whatever reason (very bad to get rid of such files!), > all of the same information is recorded in the beginning of the .log file > or can be written out by gmxdump. In the latter case, make sure to > redirect the output to a file rather than just have thousands of lines of > text blur by in the terminal. > > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalem...@outerbanks.umaryland.edu | (410) 706-7441 > > ================================================== > -- > 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 > -- Ankita Naithani -- 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