On Mon, Apr 8, 2013 at 9:39 AM, Rasoul Nasiri <[email protected]> wrote:
> One suggestion, > > Is there any chance to retrieve trajectory of un-evaporated molecules using > one of gromacs tools? Now I have a ndx file which show number of atoms > stayed in drop, > > Sure, that's what trjconv does. > Which one is better? I mean if I can get trajectory (position+velocity) > unevaporated molecules, I would be able estimate the temperature as well. > Is it correct? > > I suppose so. You can (in theory) use g_traj or g_clustsize to extract temperature, and the analyzed atoms can be chosen as an index group of a larger system or simply that subset that has already been parsed out of the trajetory. Either approach should be equivalent. -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 [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
