AMBER Archive (2006)

Subject: RE: AMBER: problems with antechamber

From: Junmei Wang (jwang_at_encysive.com)
Date: Tue May 30 2006 - 10:20:33 CDT

Hi, Javier,
Please try the latest version of antechamber
(http://amber.scripps.edu/antechamber/antechamber.html) to see if you
can solve the problem. If you still have the same problem, I am pleased
to help you to figure out the problem if you send me the gaussian output
file. By the way, the following lines are just for information purpose:

The atom number exceeds the MAXATOM, reallocate memory
The bond number exceeds MAXBOND, reallocate memory
The atom number exceeds the MAXATOM, reallocate memory

All the best

Junmei

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of JAVIER PEREZ
Sent: None
To: amber_at_scripps.edu
Subject: AMBER: problems with antechamber

Hello Amber users,
 
I am trying to study a system which contains 288 atoms using AMBER 8.
After calculating the charges using Gaussian 03, I wanted to create a
prep file using Antechamber. I summited the job writing the following:
 
antechamber -i file_gaussian.out -fi gout -o file_amber.prep -fo prepc
-c resp
 
In principle, the program should have worked properly and should have
generated the prep file I wanted.
 
However, the program gave me the following message:
 
 
The atom number exceeds the MAXATOM, reallocate memory
The bond number exceeds MAXBOND, reallocate memory
 
The atom number exceeds the MAXATOM, reallocate memory
 
Cannot open file ANTECHAMBER_AC.AC, exit
 
 
 
What is the maximum number of atoms we can use in these kind of
calculations?What can I do to solve this problem?
 
Any suggestion will be very welcome.
 
Javier Perez
 

 
******************************
Javier Perez
 
Chemistry Department
Universitat Autonoma de Barcelona
08193 Bellaterra (Barcelona)
 
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