g_select can do it. E.g.:
g_select -f out.gro -s topol.tpr -n index.ndx -select '"solvation_shell"
resname SOL and within 0.4 of group "SOLUTE"' -on shell.ndx
might work
Javier
El 05/02/13 18:54, Dr. Vitaly Chaban escribió:
Could anyone please remind me the name of the utility, which generates
an index file for the first solvation shell, based on the distance
criterion?
There should be one...
--
Javier CEREZO BASTIDA
Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434
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