[gmx-users] Gmx distance

Justin Lemkul jalemkul at vt.edu
Wed Oct 31 17:08:23 CET 2018

On 10/31/18 12:06 PM, rose rahmani wrote:
> Hi,
> I want to calculate distances between fixed tube in the middle of the box
> and amino acids(all are same type)around it. But gmx distance gives me the
> relative distance i mean AA can be front or back( can be 0.5 or -0.5 from
> tube) of  tube but still |-0.5|=0.5 nm far from it. How can i have the
> absolute value of distances?
> Would you please help me?

Write a simple post-processing script that multiplies any negative value 
by -1.



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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