Re: [AMBER-Developers] Hessian matrix print in AMBER

From: David A Case <>
Date: Fri, 2 Sep 2016 08:20:24 -0400

On Fri, Sep 02, 2016, Pengfei Li wrote:
> Does anyone know how to print out Hessian matrix in AMBER? Thanks!

The upper triangle (I think!) is stored in the "h" array in nmode(),
in $AMBERHOME/AmberTools/src/sff/nmode.c. Just add some code to print
out in the format you want.


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Received on Fri Sep 02 2016 - 05:30:03 PDT
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