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]
section.
Mark
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