[gmx-users] binding free energy

David spoel at xray.bmc.uu.se
Tue Sep 10 08:29:15 CEST 2002

On Tue, 2002-09-10 at 04:12, xu yechun wrote:
Dear all,
   Can new version of gramacs calculate the binding free eneryg between
receptor and its agonist?
Thank in advance.

Check manual on free energy calculations. This is not entirely trivial
if your antagonist is big.
Xu yechun

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Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
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