[Dock-fans] dock -internal energy and grid score

Mary Varughese maryvj1985 at gmail.com
Sun Feb 10 21:08:25 PST 2013


I docked a ligand to a DNA. But its internal energy is very high about 500.
Could this conformation be used.?
Also i want to calculate the grid score of a particular conformation.
So i dont want blind dock and dock in a particular region ; because with a
radius as small as 4.0 itself i couldnt get the particular conformation i
Could i calculate dock score without allowing dock to decide the
conformation itself, but calculate grid score of the conformation specified
by me.
Please help me in this issue

thanking you
Mary Varughese
Research Scholar
School of Pure and Applied Physics
Mahatma Gandhi University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://mailman.docking.org/pipermail/dock-fans/attachments/20130211/bc0feb96/attachment.html 

More information about the Dock-fans mailing list