[gmx-users] plot force vs time
abhisek.mndl at gmail.com
Fri Oct 27 19:32:39 CEST 2017
Well, I'm trying to get the force-vs-time plot for different pulling rates
just to compare if the pattern of the plot remains the same. A similar kind
of plot I found in your article of JPCB, regarding the amyloid fibril
dissociation. I'm not totally sure but I think I'm looking for the force on
On Fri, Oct 27, 2017 at 8:04 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
> traj -of.
> Justin A. Lemkul, Ph.D.
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