Hello users, I have few conflicting answers from the user mailing list about the following question.
Using leap-frog integrator, what is the velocity that is WRITTEN in the trajectory file for a frame corresponding to r(t)? Is it v(t-dt/2) or v(t). Has the protocol for writing velocity in trajectory file been consistent from version 3.x to 4.5.x? Here are few posts hinting its v(t): http://lists.gromacs.org/pipermail/gmx-users/2002-July/001969.html http://lists.gromacs.org/pipermail/gmx-users/2003-September/006956.html Here are couple of posts hinting its v(t-dt/2): http://lists.gromacs.org/pipermail/gmx-users/2006-June/022261.html http://lists.gromacs.org/pipermail/gmx-users/2003-March/004827.html Please let me know. The problem is with certain class of simulations of bounded flows, these two definitions provide contrasting results for suitably averaged velocity. Sincerely Ravi Bhadauria -- 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
