Re: AMBER: Comparing PE of different conformations

From: Pratul K. Agarwal <>
Date: Thu, 7 Aug 2003 14:21:07 -0400 (EDT)

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



The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Thu Aug 07 2003 - 19:53:01 PDT
Custom Search