[gmx-users] binding free energy

[David]

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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Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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