[gmx-users] Printing only center of mass of during simulation
jalemkul at vt.edu
Mon Nov 26 15:49:32 CET 2018
On 11/22/18 6:39 AM, Sudarshan Behera wrote:
> Hello Gromacs Users,
> I wanted to know if there is any way to print only the *centre of mass* of
> a user defined group(instead of all the x,y,z coordinates) during
> simulation run (mdrun).
There is no such feature. You can extract this information after the
fact from the trajectory using gmx traj -ox -com.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users