AMBER Archive (2002)

Subject: Re: am1-bcc charges, antechamber

From: Giulio Rastelli (rastelli.giulio_at_unimo.it)
Date: Thu Jul 25 2002 - 05:53:46 CDT

Following the instructions on the Amber7 manual, I installed Mopac509mn.
To your knowledge, is there any significant difference between Mopac7 and
Mopac509?
Thank you very much in advance.
Giulio Rastelli

Laurent Chiche wrote:

> M. L. Dodson wrote:
>
> > On 24 Jul, David A. Case wrote:
> >
> >>[But yet another aside: I have never been able to find a version of mopac7
> >>that works for me, e.g. just compiling under g77 and giving correct results.
> >>I've solicted suggestions from the CCL list, but none of the suggested
> >>responses would work (again, for me). Certain compilers or "magic options"
> >>generally seem to be required, and I've had reports that the Merz group at
> >>Penn State has figured this out. Comments from mopac-gurus would be
> >>appreciated; see the comments on p.8 of the users' manual for a pointer to
> >>a version of mopac5 that I have used.]
> >>
> > The version compiled by the FreeBSD "ports" collection entry for
> > mopac7 specifically mentions:
> >
> > <quote>
> > Potring to 4.0-CURRENT (__FreeBSD_version == 400005) and later versions
> > have been assisted greatly by Glenn Johnson <gjohnson_at_nola.srrc.usda.gov>,
> > thanks a lot !
> > He found that an unusable binary was produced using g77 at FreeBSD 4,
> > then it is recommended to use f2c/cc.
> > </quote>
> >
>
> 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