Re: [AMBER] Print Hessian matrix in (3,3) dimension

From: David Case <>
Date: Tue, 28 May 2019 01:30:38 +0000

On Sun, May 26, 2019, Bouibes Amine wrote:
>I would like to calculate Hessian matrix in (3,3) dimension. However, in
>mme2() it is calculated in (3*N,3*N) dimension.
>Could you please help me to calculate and print it in (3,3) dimension.

I don't understand what you want to print. The Hessian is indeed a
3Nx3N matrix, but it's unclear what you mean by "print it in (3,3)

In any event, you'll have to write the code you want anyway, since I
don't believe there is any option to print this matrix. So, go ahead
and add whatever code you need.


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Received on Mon May 27 2019 - 19:00:01 PDT
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