[AMBER] 发自刘兰茹的邮件

From: 刘兰茹 <liulr13.mails.jlu.edu.cn>
Date: Fri, 24 Mar 2017 16:42:12 +0800(CST)

   Hello,

          I have a question about mmpbsa. I calculated binding free energy for
   ras-raf complex by Amber14, and the input files were downloaded from A3
   tutorial website. The results of binding free energy from PB calculated by
   Amber14 is about -28, which has a large difference compared with -86
   provided in the tutorial. But the results from GB are simliar. So my
   question is how to modify the parameters in AMBER14 so that I can get -86
   for binding free energy from PB ? I have attemped to add âuse _sander = 1â
   at .general , but no work.

          Thanksâ
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Received on Fri Mar 24 2017 - 02:00:02 PDT
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