AMBER Archive (2002)

Subject: Re: am1-bcc charges, antechamber

From: M. L. Dodson (bdodson_at_scms.utmb.EDU)
Date: Thu Jul 25 2002 - 07:32:05 CDT

On 25 Jul, Giulio Rastelli wrote:
> Following the instructions on the Amber7 manual, I installed Mopac509mn.
> To your knowledge, is there any significant difference between Mopac7 and
> Mopac509?

I doubt there are significant differences. To my knowledge, the semiempirical
AM1 Hamiltonian has not been reparameterized (except possibly to correct
errors). IIRC, key additions from versions 6 and 7 have been added to 5.09,
according to the web site. And, when I have done checks using test cases, the
answers (in some cases generated with earlier versions) came out the same.
Except for the expected minor floating point differences, of course.

Bud

> Thank you very much in advance.
> Giulio Rastelli
>
[elided]
>>
>> Getting MOPAC7 from WebMo
>> http://www.webmo.net/download/mopac7.tar.z
>>
>> and following the "MOPAC 7 Installation Instructions for Linux"
>>
>> http://www.webmo.net/support/mopac_linux.html
>>
>> worked fine for me. As noticed by Bud Dodson, f2c and gcc are used.
>>
>> Laurent
>
> --
> Giulio Rastelli
> Dipartimento di Scienze Farmaceutiche
> Universita di Modena
> Via Campi 183, 41100 Modena ITALY
>
> 

-- 
M. L. Dodson                                bdodson_at_scms.utmb.edu
409-772-2178                                FAX: 409-772-1790