AMBER Archive (2004)

Subject: Re: AMBER: antechamber + mopac + MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED

From: David A. Case (case_at_scripps.edu)
Date: Sat Feb 07 2004 - 10:33:48 CST

On Sat, Feb 07, 2004, Carsten Detering wrote:
>
> I tested Amber7 and Mopac5010mn on yet a different machine (Pentium 4
> Laptop with Fedora Core 1), and here the antechamber test also failed,
> but with a different error in the ANTECHAMBER_MUL.OUT file:
>
> MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED
> MAXIMUM ALLOWED = 80
>
> Any helpful suggestions on how to treat these two problems are
> gratefully acknowledged.
>

Check the SIZES.i file in your mopac source. Look especially to see what
values you have for MAXHEV and MAXLIT. You probably need to increase these
and re-compile.

..good luck...dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu