AMBER Archive (2009)Subject: Re: [AMBER] second derivative matrix calculation
From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Fri Feb 06 2009 - 07:19:52 CST
On Fri, Feb 06, 2009, Marie Brut wrote:
>
> Could somebody provide me some informations about the method used to
> calculate the second derivative matrix ?
You pretty much have to follow the source code. Start with nmode, since
it is far simpler, and comes reasonably close to following this book:
%A S.R. Niketic
%A K. Rasmussen
%B The Consistent Force Field: A Documentation
%I Springer-Verlag
%C New York
%D 1977
The code in nab is much more complex, but is also much better commented.
But understanding it is no task for the faint of heart.
...dac
_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
|