Hi, everyone,
I am trying to analyze the reaction coordinate
using umbrella sampling. What I want to do is to get the free energy along the
reaction coordiate for ammonia transfer in a protein. This method is not very
well documented in Amber's manual. Is there any similar example available? Or
any advice. Thanks in advance.
Sincerely,
Yubo
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Dr. Yubo Fan Email: yubofan,+,mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-5237 Texas A&M University College Station, TX 77843 ============================================================ |