[gmx-users] Gmx distance
rose.rhmn93 at gmail.com
Thu Nov 1 19:27:08 CET 2018
I don't know how? I mean x,y,z(s1, s2,s3) in dist.xvg can easily be
multiplied by (-), but how should i modify second column,i don't know how
s0 is calculated by g_distance to modify it??
On Wed, 31 Oct 2018, 19:38 Justin Lemkul, <jalemkul at vt.edu> wrote:
> 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
> > 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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