AMBER Archive (2009)
Subject: Re: [AMBER] Computing an Hessian matrix using NAB
From: Brut Marie (mbrut_at_laas.fr)
Date: Tue Oct 13 2009 - 14:00:53 CDT
Sorry, I have the answer: the Hessian is mass-weighted after, line 2066.
Many thanks for your help,
> 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).
>> 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 OK: the manual is out of date, and new arguments have been added to the
> 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
> 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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