Re: AMBER: Comparing PE of different conformations

From: Pratul K. Agarwal <>
Date: Wed, 6 Aug 2003 12:40:16 -0400 (EDT)

Dr. Simmerling,

Thanks for the quick response.

> You should also read our article and subsequent
> ones about simulating trp-cage folding before
> you get too far with it. I think you are seeing force
> field artifacts. Parm98 is not a good choice (nor is
> parm94 or 99).

I did read the article and I was wondering if the only
changes you made to Parm99 forcefield were the 3 dihedrals?

With regards,


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Received on Wed Aug 06 2003 - 17:53:01 PDT
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