[gmx-users] Error in calculating center of mass using distance command

Sumedha Bhosale sumedhabhosale08.sb at gmail.com
Wed Aug 21 15:52:47 CEST 2019


Hello,

I am trying to calculate the center of mass of residues 513-515 and 588-590
of chain A and chain B using distance command. I want output in histogram
format. But it seems that distance command is a calculating the distance of
my first group and itself. It's not taking the second group. I am getting
all values as zero in histogram plot.
I have made index files for two separate groups of chain A and chain B. I
am using the command - com of group 34 plus com of group 35.
I am attaching output file.


 WT1_513-515_588-590_Hist.xvg
<https://drive.google.com/file/d/1IsKRbWbrdhzlH4U4jK_bzLTmQAuXTyTA/view?usp=drive_web>
Thanks,
Sumedha


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