[gmx-users] Choose index group from terminal input.
Dawid das
addiw7 at googlemail.com
Thu Sep 17 12:32:13 CEST 2015
Dear Gromacs Experts,
Let's say that for some reasons I don't want to specify the atom group when
g_rms (or other module) prompts me to do so.
So I do not want to see this:
Select group for RMSD calculation
Group 0 ( System) has 38387 elements
Group 1 ( Protein) has 3470 elements
Group 2 ( Protein-H) has 1772 elements
Group 3 ( C-alpha) has 217 elements
Group 4 ( Backbone) has 653 elements
Group 5 ( MainChain) has 869 elements
Group 6 ( MainChain+Cb) has 1065 elements
Group 7 ( MainChain+H) has 1076 elements
Group 8 ( SideChain) has 2394 elements
Group 9 ( SideChain-H) has 903 elements
Group 10 ( Prot-Masses) has 3461 elements
Group 11 ( non-Protein) has 34917 elements
Group 12 ( Water) has 34845 elements
Group 13 ( SOL) has 34845 elements
Group 14 ( non-Water) has 3542 elements
Group 15 ( Ion) has 72 elements
Group 16 ( NA) has 37 elements
Group 17 ( CL) has 35 elements
Group 18 ( Water_and_ions) has 34917 elements
Group 19 ( Chromophore) has 37 elements
Select a group: 1
Selected 1: 'Protein'
and I want to specify this Group 1 (Protein) in my command, e.g.
g_rms -s ../npt-md2.tpr -f ../npt-md2.xtc -tu ns -b 0 -e 100 -n
../index.ndx -o rmsd-0-100.xvg
-some_option 1
Is it possible?
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