[gmx-users] Use of providing -ix pullx.xvg in WHAM

Justin Lemkul jalemkul at vt.edu
Fri Aug 18 18:59:04 CEST 2017

On 8/17/17 9:38 AM, jay patil wrote:
> Hello Experts,
> What property we can calculate by providing -ix pullx.xvg through gmx WHAM command. Like -if pullf.xvg can give PMF.

You get a PMF.  There are just two different ways to get it, but that's 
all gmx wham does.

> Is there way to calculate diffusivity using WHAM command or any other command.

Look at gmx msd.



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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