Dear Sir/Madam,
A potential of mean force calculation has been done by varying the binding distances between receptor and a ligand. A minimum at a binding distance of 3 A was found according to WHAM result. I could like to extract the structures corresponding to this minimum for further analysis, e.g. flipping of neighbor residues and PBSA analysis. Could you please kindly instruct me if I can do it with the mdcrd files obtained at the window where min (3 A) was located? If not, what should I do to extract the min structure for further analysis?
Best regards,
Cat.
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Received on Wed Sep 19 2007 - 06:07:32 PDT
