AMBER Archive (2002)

Subject: Re: am1-bcc charges, antechamber

From: M. L. Dodson (bdodson_at_scms.utmb.EDU)
Date: Wed Jul 24 2002 - 15:24:23 CDT

On 24 Jul, David A. Case wrote:
[elided]
> [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>

YMMV, but this method generates a version that passes all the mopac
tests I could find.

[elided]

Bud Dodson 

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