Dear Sir/Madam,
I tried to study the drug removal process using steered molecular dynamics. To monitor the drug dissociation process, I defined the drug-receptor distance from 1 A to 40 A.
I understand multiple starting points are needed to get the convergence data. I may also need to have starting geometry at various distances (i.e. each from 1, 5, 10, 15, 20, 25, 30, 35, 40 A). Based on your past experiences, is it good enough? What is the best way to generate those starting geometries to avoid bias and get a convergence data?
Thanks a lot.
Best regards,
Cat
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Received on Thu May 20 2010 - 03:00:04 PDT
