AMBER Archive (2003)

Subject: Re: AMBER: Comparing PE of different conformations

From: Pratul K. Agarwal (pagarwal_at_linus.ornl.gov)
Date: Thu Aug 07 2003 - 13:21:07 CDT

Dr. Simmerling,

For the Trp-cage study you mentioned (or otherwise), did you
compare energy of your minimum energy conformation with
those of NMR structures?

I am using parm99 with your corrections and still certain
conformations have PE lower than NMR structures. I am
wondering if I made a mistake while including your
corrections.

Thanks,

Pratul

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