[gmx-users] solvation shells

Javier Cerezo jcb1 at um.es
Tue Feb 5 19:12:37 CET 2013

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


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...

Ph.D. Student
Physical Chemistry
Universidad de Murcia
30100, Murcia (SPAIN)
T: (0034)868887434

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