On Tue, Apr 9, 2013 at 2:13 AM, Ashalatha Sreshty <sreshty...@gmail.com>wrote:
> Dear All, > > I need help in obtaining frames from every one ps of a trajectory. My > problem is as described: > > I obtained a 100ns trajectory, I get one frame for every 5 ps from my > initial, but my new trajectory is generated by catenating different frames > that fall in the bins of PCA space of the first two PC components with > lowest energy. Now that, I want to do the analysis like angle average, RMSD > etc on all the frames, I would like to know how to obtain frames from this > new trajectory at every one ps. > > If you're binning structures that were produced every 5 ps, there's no way to say that they occurred every 1 ps. Moreover, isn't time rather irrelevant if you've binned structures that may not be continuous in time, anyway? You can assign whatever frame interval you like with trjconv -timestep, but whether or not doing so makes any sense is up to you to decide. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://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
