Re: AMBER: pbsa calculation on part of the molecule & nmode analysis

From: David A. Case <case.scripps.edu>
Date: Thu, 20 May 2004 18:40:10 -0700

On Thu, May 20, 2004, S. Frank Yan wrote:
>
> However, in the normal mode analysis, it is usually not affordable to
> carry out the analysis for the entire complex. Do we just truncate the
> residues in the core region and carry out the normal mode analysis?

The whole question of how to generate good entropy estimates is still a matter
of current research. No really good scheme is known, especially for larger
systems.

....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri May 21 2004 - 02:53:01 PDT
Custom Search