AMBER Archive (2005)

Subject: AMBER: how to extract the residues of first solvation shell from the simulated system after the production?

From: gtg549i_at_mail.gatech.edu
Date: Mon Nov 21 2005 - 17:46:04 CST

Dear Amber user:

I wonder if anyone knows how to extract the residues of first solvation shell
from the simulated system after the production?

My system contains a host, guests, solvent, I want to get the information
(prmtop or pdb) of the residue groups in the first solvation shell for the
mm_pbsa study. I wonder if there is a quite way to do that cause i have so
many snapshots. The only thing i can find in the manual is "watershell", but
it only give the number of residue included in the shell.

Thanks!

Shuting

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