[gmx-users] g_select vs trjorder
karami.leila1 at gmail.com
Thu Mar 8 14:40:54 CET 2012
Dear Tsjerk and Mark
Thanks for your time and attention.
using g_select -f *.xtc -s *.tpr -n index.ndx -oi -select '"Close to
Protein" resname SOL and within 0.25 of group Protein' solved my problem.
I want to use trjorder -f *.xtc -s *.tpr -n index.ndx -o ordered.pdb
-nshell -r 0.25 -na 3 -da 1 to order water molecules according to the
smallest distance to atoms in a reference group (protein).
Should the results of both of g_select and trjorder be the same?
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