Re: [AMBER] second derivative matrix calculation

From: David A. Case <case.biomaps.rutgers.edu>
Date: Fri, 6 Feb 2009 08:19:52 -0500

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


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Received on Sun Feb 08 2009 - 01:09:29 PST
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