[gmx-users] Index selection in g_potential
nvcuong68 at gmail.com
Thu May 17 07:27:10 CEST 2012
if you want to calculate the potential of some groups (0, 3, 11), using
make_ndx to creat a new group consisting of these groups. Then running
2012/5/16 Andrew DeYoung <adeyoung at andrew.cmu.edu>
> I am using the utility g_potential. It takes (among other files) an index
> file. At the beginning of the run, it prompts me for a selection from the
> index file. Is it possible to make more than one selection, such that the
> potential is calculated for each selection, _separately_? If I enter
> something like this:
> 0 3 11
> The output seems to only include the potential due to the first selection
> ("0") and seems to ignore the others.
> Thanks for your time!
> Andrew DeYoung
> Carnegie Mellon University
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