[gmx-users] Trouble with gmx distance
vytautas1987 at yahoo.com
Mon Aug 28 10:32:59 CEST 2017
Two atoms for distance calculation have to be in same selection thus program expects even number of positions and do not get in my opinion.You could show your index.ndx for better investigation.
On Monday, August 21, 2017, 9:24:35 PM GMT+3, Sotirios Dionysios I. Papadatos <si.papadatos at edu.cut.ac.cy> wrote:
Hi, I am trying to calculate the distance between two atoms, which are defined in an index file. The command that I use is:
"gmx distance -f output.gro -s prod.tpr -n index.ndx -oav distance.xvg"
I get the obvious:
"Selection 'atom_name' does not evaluate into an even number of positions (there
are 1 positions)"
The same happens if I use in -f prod.trr
What might be wrong? Any insights on what to look for? What usually gives this kind of error?
Feel free to ask for any further information.
Thanks in advance
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