hey thanks for the explanation.. for some constraints I need to have the difference of forces in the .trr format so that I have position,velocity and force error values in one single .trr file. , I dont think g_traj would help me getting that.. is there any other option?
On Thu, Mar 31, 2011 at 4:44 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Sikandar Mashayak wrote: > >> Hi >> >> I want to test two test potentials compared to reference potential. >> I have md trajectories from reference potential. So I do mdrun -rerun with >> two different test potentials and get two separate trajectory files. Now I >> want to compute difference between forces acting on each atom in each frame >> due to different test potentials. Is there any way where two trajectories >> with same position values but different forces can be used to get third .trr >> file with forces which are difference of first two? >> >> > I don't think you can make mdrun calculate differences in two existing > trajectories, but you can extract forces using g_traj and take the > difference between the two output files. The file sizes may get extremely > large for either long trajectories or many atoms. > > -Justin > > thanks >> sikandar >> >> > -- > ======================================== > > 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-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 >
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