On 11/1/18 2:25 PM, rose rahmani wrote:
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??
The output of -oall is a single value, the actual distance, which I
assume is what you are talking about in your previous message. You can
parse that column in any scripting language you like and
[ pseudocode, not functional ]
if (value < 0)
{
value *= -1
}
-Justin
On Wed, 31 Oct 2018, 19:38 Justin Lemkul, <jalem...@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
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
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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry
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==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
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