Subject: Mopac6.0 for larger systems

From: David Gallagher <[email-masked]>
Date: Fri, 05 Nov 1999 05:13:46 -0800

Molecule size is limited in MOPAC 6.0 because it uses static arrays. The
latest version of MOPAC2000 dynamically allocates memory and it can handle
up to 20,000 atoms by default. It also runs much faster and uses less
memory with the new linear scaling algorithms. (e.g. 6 minutes for 1SCF on
Crambin (641 atoms) on a 300MHz Pentium II with 64MB RAM).

You can get more information from Dr. Jerzy M Rudzinski at
    
FQS Poland Sp. z o.o.
ul. Starowislna 13-15
31-038 Krakow, Poland

Phone: +48(0)12 429 4345           
Fax:     +48(0)12 429 6124           
[email-masked]

Regards,

David Gallagher

At 12:46 PM 10/26/99 +0300, Maija Lahtela wrote:
>Dear CCLers,
>
>We have problems to increase the number of MAXHEV and MAXLIT in order to
>use it for larger systems. However, the problems with arrays have
>appeared. I would like to if anyone has modified mopac6.0 for larger
>systems and how it should be done ?
>
>Thanks in advance!!
>
>Yours,
>
>Maija Lahtela-Kakkonen  
>
>***************************************
>Maija Lahtela-Kakkonen
>Researcher
>CSC-Center for Scientific Computing
>E-MAIL [email-masked]
>***************************************

===========================================
    David A. Gallagher, C. Chem.
    MOPAC Marketing, Fujitsu Consultant 
    20570 NW Yoncalla Court
    Portland, OR 97229, USA.
    Tel: (1) 503 645 3352
    Fax: (1) 503 645 9552
    email: [email-masked]
       or: [email-masked]
===========================================