[gmx-users] freeze area around ative site

Joanne Hanna J.F.Hanna at warwick.ac.uk
Thu Jun 23 16:27:10 CEST 2005


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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