AMBER Archive (2009)

Subject: Re: [AMBER] Computing an Hessian matrix using NAB

From: case (case_at_biomaps.rutgers.edu)
Date: Tue Oct 13 2009 - 07:13:42 CDT

On Tue, Oct 13, 2009, Brut Marie wrote:
>
> I am using NAB to compute an Hessian matrix with gb=1.
> I first minimized my structure (with conjgrad and newton functions). Until
> here, no problem. Then I thought I could use mme2 alone to get the
> Hessian matrix, using the command :
>
> float mme2( float x[], float g[], float h[], float mass[], int iter );
>
>
> mme2( x, g, h, m, 1 );

OK: the manual is out of date, and new arguments have been added to the mme2()
routine. See the source code itself (sff2.c, probably around line 7131,
depending on which version you have). If you haven't turned on SCALAPACK
(which I have never done, myself), I think you can set its variables to
dummies.

But I'd recommend modifying nmode.c, and printing out the hessian after
it is computed there (say at about line 1884).

...good luck....dac

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