[gmx-users] force/time application for pull
jalemkul at vt.edu
Thu Aug 9 14:00:21 CEST 2018
On 8/9/18 6:37 AM, Rakesh Mishra wrote:
> Dear all,
> Can anyone shed some light as ,Is it possible to apply force/time for
> pulling in gromacs. Means I want to pull my system in step wise . eg.
> 0 - t1 force applied f1
> t1+dt to t2 force f2
> t2+dt to t3 force f3
> tn-1 +dt to tn force fn
> Is it possible.
Not in a single run. You would have to run a simulation for interval 0 -
dt, generate a new .tpr file for the time period of (t1+dt) - t2, etc.
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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