AMBER: Second derivative matrix

From: <>
Date: Sat, 24 Jun 2006 13:21:27 +0200 (CEST)

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 ? All the files containing more or less information about second
derivative matrix are nmode.f, forces.f, nonbon.f and difbon.f. As the
difbon-call in nonbon.f is inside a loop, I think the calculation is
progressively done, isn't it ?

If I am wrong, could you indicate me where is the full hessian matrix please?

Thank you

Best regards

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Received on Sun Jun 25 2006 - 06:07:23 PDT
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