[gmx-users] Occupancy for a distance cut off
jalemkul at vt.edu
Tue Feb 12 02:19:12 CET 2013
On 2/11/13 6:15 PM, ram bio wrote:
> Dear Gromacs Users,
> I have a run a MD simulation on protein bound with ligand and ions
> using Gromacs 4.5.4. I am able to calculate the distances between ions
> and coordinating residues using g_dist. The output is in the form of
> xvg file, but I am looking for the occupancy for a cut off distance
> (3.5 Å) between ion and a particular residue atom during simulation.
> Please suggest.
g_dist -dist 0.35
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users