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.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of JAVIER PEREZ
Sent: None
To: amber.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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Received on Wed May 31 2006 - 00:12:02 PDT
