[gmx-users] gmx distance

Emran Heshmati compbioph at gmail.com
Thu Dec 19 10:07:25 CET 2019


Dear All
I am in trouble with gmx distance command. I want to calculate the distance
between two amino acids (residue 130 and residue 153) in a protein after
gromacs standard simulation. After generating of r130.ndx and r153.ndx
index files, I use this command:
gmx distance -f md_0_1_noPBC.xtc -s md_0_1.tpr -oav distave.xvg -oall
dist.xvg -oh disthist.xvg -b 70000 -e 100000
but don't list r130 and r153 as extra groups. Adding -n *.ndx option
didn't  sole the problem. Any comment please.


More information about the gromacs.org_gmx-users mailing list