[gmx-users] tracking position of single particle
jalemkul at vt.edu
Sat Apr 21 03:27:55 CEST 2018
On 4/20/18 6:35 PM, Jo wrote:
> 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.
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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