AMBER Archive (2006)

Subject: Re: AMBER: problems with antechamber

From: linfu (linfu3200_at_mail.sioc.ac.cn)
Date: Tue May 30 2006 - 07:01:59 CDT


Hi JAVIER PEREZ!
you may try
antechamber -i file_gaussian.out -fi gout -o file_amber.prep -fo prepi -c resp

>The atom number exceeds the MAXATOM, reallocate memory
>The bond number exceeds MAXBOND, reallocate memory
>
>The atom number exceeds the MAXATOM, reallocate memory
>
this is OK, just some kind of warning. if result is OK, you can ignore it.

BEST REGARDS

Fu Lin

        

======= 2006-05-29 23:04:52 艇壓栖佚嶄亟祇=======

>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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= = = = = = = = = = = = = = = = = = = =
                        

        崑

 
                                 
        linfu
        linfu3200_at_mail.sioc.ac.cn
          2006-05-30

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