[gmx-users] g_mindist possible bug - missing a frame

shayamra at post.tau.ac.il shayamra at post.tau.ac.il
Mon Jun 30 15:06:22 CEST 2008

Dear Gromacs users,
I used g_mindist in order to generate minimum distance between a  
certain protein and a ligand. I invoked -od (to generate xvg) and -o  
(to generate atom-pairs list).
Following that, I aligned the atom-pairs columns next to the distance  
columns so to have a list of [protein index] [ligand index] and  
[distance] for each frame.
Oddly enough I got one frame that had mindist but no corresponding atom-pairs.
I checked the .out file and indeed the list just skips to the next  
frame/atom-pair in the list.
Is there any particular reason this might happen?


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