Subject: CCL: AM1, MNDO and PM3 - Summary

From: "Gonçalo Deira Justino" <goncalo.justino~at~zmail.pt>
Date: Wed, 08 Oct 2003 14:40:48 +0100

Here goes a summary of all replies to my question on AM1, PM3 and 
MNDO. Thanks 2u all
Gongalo

===

I am sending attached to this e-mail a windows compiled version 
of the mopac6
program and its manual. Even when mopac is not longer free, this 
version is still
aviable at no cost. This compilation is quite similar to the 
original (some
improvements made for the pentium processor) and should work 
fine. If you are
unabled to recieved please let me know and something could be 
done.

A comertial option could be the Hyperchem program, althought is 
quite expensive
and not-so-good as the good old mopac. By the way, mopac could be 
used in
conjuntion with Vega or even Rasmol to review the results, and 
using Babel you can
convert the mopac format to almost any readable by your favorite 
modeling program.

Best Regards,
Juan Alexander Padron-Garcia, PhD Student.

===

Try MOPAC2002. It has MONDO-d and PM5 also.

Istvan

===

Depending on your OS, there are several incarnations of MOPAC  
available.  Most are built on MOPAC 6, which is a wonderfully 
stable  
code.  Personally, I use an older version of MacSpartan from  
Wavefunction (this is on a Mac G3 with Mac OS 9), with some work 
being  
done in WinMopac. For Windows, look at WinMopac, which is 
available  
free on the Web.  For Linux/UNIX, there are too many to count,  
altogether too many of which have been tinkered with.  If you 
have  
compilers and all, I would recommend getting a virgin copy from 
CCL or  
QCPE, and building your own executable ... you get the manual 
that way,  
too!

If you are not a developer, resist the temptation to use MOPAC 7, 
which  
was not intended as a production version.

Getting entropy and stuff in MOPAC involves doing a very rigorous 
 
geometry optimization, then a force and thermodynamics 
calculation.   
This can all be done in the same run, with the correct selection 
of  
keywords, and paging through the voluminous output.

Hope this helps,
Steve

===

oops, WinMopac is used by at least two ortganizations.  The free  
version is WinMopac 7.2.1, which is a Mopac 7 variant (so much 
for my  
warning!).  At least one other "WinMopac" is or was available 
> from  
Fujitsu/Cache.  Note that Jimmy Stewart works for Fujitsu, and so 
these  
are probably blessed versions.  But also commercial ...

sb

===

 think by far the most stable and mature program is GAMESS-US, 
which 
includes semiempirical methods like AM1, PM3 and MNDO. One 
advantage is 
that GAMESS is also a higher-level program which includes HF, MP2 
and 
DFT methods (among other) if you want higher accuracy 
optimizations.

GAMESS is free, but not public domain:
http://www.msg.ameslab.gov/GAMESS/dist.menu.html

Cheers,
-Geoff

===

ArgusLab is a Windows-based modeling program that has a non-MOPAC
implementation of MNDO, AM1, and PM3.  Also, ArgusLab v4.0 has a 
Gaussian
interface that gives you easy access to Gaussian's 
implementations of those
methods.

ArgusLab 3.1 is free for academic faculty and students.

ArgusLab 4.0 is now in beta release if you'd like to try it out.

Both can be obtained at:
http://www.arguslab.com

Mark

===

> Dear CCL,
>
> I'm currently using AM1, MNDO and PM3 methods to optimize
> molecular geometries. Can you tell me any software,
> preferentially free, but not only, that does this? If it also
> allows me to get entropy and related stuff, it'd be cool.
>
> Thanks

____________________________________
Gongalo Deira Campos Justino
Theoretical&Antioxidant Biochemistry
PhD student~at~www.dqb.fc.ul.pt
goncalo.justino~at~zmail.pt
____________________________________
"Let your mind be free"