[gmx-users] Free energy change with harmonic restraints

asaffarhi at post.tau.ac.il asaffarhi at post.tau.ac.il
Thu Jul 9 13:56:05 CEST 2015

Dear Natalie,

You have in


exact free energy of harmonic covalent bond and bond angle terms (or  
restrains). See Eqs. (2) and (3).

There are also previous studies in the references there.

For the dihedral term I assume it can also be calculated exactly (I  
might upload it).

There is also to think if there are other contributions.

If you are using it please cite.

Best regards,

Quoting Natalie Nguyen <nguyenn at wittenberg.edu>:

> 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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