ADL: internal energy calculation

chaitanya koppisetty kak_chaitanya at yahoo.com
Sun Sep 19 13:25:27 PDT 2004


Hello A.Dockers,
 
I would like to know if there exists any method in AD suite to evaluate the internal energy of the ligand in a crystal structure of protien-ligand complex.
The fact is that I want to compare my docking results with the one in the crystal structure.
If this feature is not available with the AD suite then please suggest me any other way to calculate the internal energy.
 
Thanks in advance
 
Chaitanya Koppisetty,
Masters Student in Bioinformatics,
Chalmers University of Technology,
SWEDEN


KOPPISETTY ASHOK KRISHNA CHAITANYA 
MASTERS IN BIOINFORMATICS,CHALMERS UNIV OF TECH.,
BRAHEGATAN - 9 ,LÄG 1107
SE-41501
GÖTEBORG
SWEDEN           Phone :+46-762492102 
ashok at mdstud.chalmers.se (University Mail) 
kak_chaitanya at yahoo.com (primary) 
kak_chaitanya at hotmail.com

 










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