On 5/28/18 11:49 AM, Atila Petrosian wrote:
Dear Mark, Thanks for your answer. "Only if you asked for velocity information to be written to the trajectory, with nstvout" Usually, I use the following lines in mdp files: nstxout = 1000 nstvout = 1000 nstxtcout = 1000 nstenergy = 1000 nstlog = 1000 But, I get only position of atoms in time steps using VMD while I need to the velocity values for each time in time steps.
Inspect the contents of your .trr file to verify what you have (is what you "usually" do what you "always" do, or did you forget something in this case?) and then, if velocities are present, extract what you need with gmx traj.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
