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,

Marie

> 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 OK: the manual is out of date, and new arguments have been added to the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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-- 
Marie Brut
LAAS - CNRS
N2IS group
7 Avenue du Colonel Roche
31 077 Toulouse Cedex 4
TÚl. : (33) 05 61 33 62 47
Fax : (33) 05 61 33 62 08
Mail : mbrut_at_laas.fr
http://www.laas.fr/laas/1-4267-Annuaire.php

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