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,
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? Rasoul On Mon, Apr 8, 2013 at 2:30 PM, Justin Lemkul <jalem...@vt.edu> wrote: > On Mon, Apr 8, 2013 at 9:24 AM, Rasoul Nasiri <nasiri1...@gmail.com> > wrote: > > > Justin, > > Thanks for your comment. > > > > Instead of .xtc, I just used .trr in which nstvout isn’t zero. I'm still > > encountering to empty file for temperature. > > > > > Can you please provide the gmxcheck output for the .trr file? I suppose > there could be a bug, but we need to rule out a few things first. If > g_clustsize still fails, you can get the output temperature from g_traj > -ot, which appears to have a redundant function. > > -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 > -- 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
