Hi Dave,
Thanks for the information. I checked it and It seems that it is the full Hessian matrix stored in the “h” array.
Best regards,
Pengfei
> On Sep 2, 2016, at 7:20 AM, David A Case <dacase1.gmail.com> wrote:
>
> 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.
>
> ....dac
>
>
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Received on Mon Oct 24 2016 - 16:30:02 PDT
