On Sun, Jun 17, 2012 at 11:05 PM, Chinh Su Tran To <chinh.sutranto.gmail.com
> wrote:
> Im sorry, Dr. Simmerling, but I dont quite get what you meant "you should
> also ensure that the results do not depend on the initial structure used"
> in your previous reply.
>
> Could you please make it a bit clearer?
> Thank you.
>
Try different starting coordinates to see if you get the same answer.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jun 18 2012 - 07:00:02 PDT
