[gmx-users] freeze area around ative site
feenstra at few.vu.nl
Thu Jun 23 16:34:40 CEST 2005
Joanne Hanna wrote:
> 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.
Use any basic modeling program, or even Rasmol could do it, I think.
(Otherwise, an awk or perl script could process your coordinates fine
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