Re: AMBER: Second derivative matrix

From: David A. Case <>
Date: Tue, 27 Jun 2006 01:36:57 -0700

On Sat, Jun 24, 2006, wrote:

> If I well understand, the hessian matrix is never calculated in a full
> hessian matrix but only in fragments 6*6 matrix ?
> You say : "These items are later inserted into the "full" Hessian matrix."
> But where ?

The Hessian is stored in array "x", starting at position "mh" (i.e. x(mh)
is the first element of the complete hessian matrix. I believe this is stored
as the upper half-matrix, stored columnwise.


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Received on Tue Jun 27 2006 - 09:53:51 PDT
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