[gmx-users] g_select vs trjorder

[leila karami]

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?


Best regards.
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