[gmx-users] distance between two index groups
sabine.reisser at kit.edu
Tue Sep 1 15:53:22 CEST 2015
I want to calculate the distance over time between the COMs of two index
groups. With g_dist, this used to be possible with the option -com, and
an index file with the two groups between which the distance should be
calculated. How can I do the same with the new version, now called gmx
I checked "Tool changes for 5.0" on the website
gmx distance -f test.xtc -s test.tpr -oall -n test.ndx -select 'com
of "group1" plus com of "group2"'
[ group1 ]
1 2 3
[ group2 ]
4 5 6
and I get
Error in user input:
Invalid command-line options
In command-line option -select
In keyword 'com'
In parameter 'of'
invalid selection 'com of "group1" plus com of "group2"'
I'd be glad if someone could help.
Dr. Sabine Reißer
Theoretical Chemical Biology
Institute of Physical Chemistry
Karlsruhe Institute of Technology
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