[gmx-users] Restraints for specific residues

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 31 09:10:31 CET 2012

On 31/01/2012 7:06 PM, Андрей Гончар wrote:
> Hi!
> Is it possible to specify which residues to restrain during MD simulation?
> For example I have a protein, but I don't want to restrain all the
> molecule, but a part.
> How can I do this?

See http://www.gromacs.org/Documentation/How-tos/Position_Restraints. 
You need to choose the atoms and create a suitable [position_restraints] 


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