[gmx-users] plot force vs time
jalemkul at vt.edu
Fri Oct 27 16:34:45 CEST 2017
On 10/27/17 5:27 AM, abhisek Mondal wrote:
> I'm performing an umbrella sampling simulation with a protein ligand
> system. For starter, I'm trying to pull the ligand with different rates.
> How can I obtain the Force-vs-Time plot for each individual rate of
> pulling performed ?
Force on what? The spring? That's in the pullf.xvg file. If you want
forces on atoms, you have to save them in the .trr and extract with gmx
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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