ADL: Flexible Residue and partial charges-AutoDock 4.22/ADT(1.5.6_rc3)

Ravichandran, Sarangan (NIH/NCI) [C] ravichandrans at mail.nih.gov
Wed Aug 1 19:30:10 PDT 2012


Hello AutoDock Group:

I am sorry, I mistyped my earlier question. Thanks to Mark Swingle for pointing it out. 
What I meant to say was before I went on to split my protein into rigid and flexible parts, I made
sure that the total charges on the residues are integers. After, splitting my protein into
rigid and flexible parts, when I go to prepare Grid Parameter File (GPF) using the protein_rigid.pdbqt file,
ADT (1.5.6_rc3) complains about non-integral charges on the rigid part of the residue.  
Has anyone seen this error before? 

Thanks for your time.

Ravi

 


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