AMBER Archive (2007)

Subject: AMBER: Restraints and free energy

From: Sophie Barbe (sbarbe_at_insa-toulouse.fr)
Date: Fri Apr 13 2007 - 11:05:06 CDT

Dear Amber users,

I have two questions.

Firstly, I would like to put a restraint between the barycenter of a ligand and
the barycenter of the protein during a minimization. Do you know if I can do
that with AMBER?

Secondly, I would like to perform a minimization and compute the free energy.
Could you explain me how can I preform that?

Thank you very much for advance

Sophie
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