[gmx-users] Calculation of Temperature of Cluster
jalemkul at vt.edu
Mon Apr 8 15:41:21 CEST 2013
On Mon, Apr 8, 2013 at 9:39 AM, Rasoul Nasiri <nasiri1355 at gmail.com> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540)
More information about the gromacs.org_gmx-users