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Article ID: 75 - Last Modified: December 4, 2010

I want to add internal restraints to my Desmond simulation. How can I do that?

The add_bonded_restraints.py Python script can add and subtract internal harmonic restraints to the system. Use the following to get a simple usage statement:

$SCHRODINGER/run add_bonded_restraints.py -h

Note: These restraints are added to the Desmond .cms file, and therefore cannot be manipulated in the multisim .msj input file.

Keywords: Desmond, internal restraints, harmonic

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