[gmx-users] Free energy change with harmonic restraints

Natalie Nguyen nguyenn at wittenberg.edu
Wed Jul 8 16:13:24 CEST 2015


Dear all,


I am trying to measure the free energy change associated with adding/removing harmonic restraints imposed on a ligand that is attached to a protein. Is there any way to set this up?


Thank you ahead of time!


Natalie Nguyen


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