[gmx-users] freeze area around ative site
wangzhun at pumc.edu.cn
Thu Jun 23 16:54:26 CEST 2005
You may try DeepView to select/inverse select residues within some distance from the selected ligand.
----- Original Message -----
From: "Joanne Hanna" <J.F.Hanna at warwick.ac.uk>
To: <gmx-users at gromacs.org>
Sent: Thursday, June 23, 2005 10:27 PM
Subject: [gmx-users] freeze area around ative site
What I am wanting to do is simulate my solated protein but only allowing the atoms within a certain radius of the ligand to be mobile, I assume I would use the freeze groups option to freeze everything outside this radius, however does anyone know of a method to calculate the radius and which atoms are outside?
any advice would be much appreciated.
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