[gmx-users] tracking position of single particle

Justin Lemkul jalemkul at vt.edu
Sat Apr 21 03:27:55 CEST 2018

On 4/20/18 6:35 PM, Jo wrote:
> Hello,
> I would like to run a simulation where I need to track the position of a
> single molecule and determine the amount of time it moves a certain
> distance.  Is there a way to do this in gromacs?

Only after the fact, by extracting coordinates from the trajectory with 
gmx traj. There is no way to do this during the run, as it would be 
severely detrimental to performance.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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