Re: Antechamber

From: David A. Case <>
Date: Thu, 3 Jul 2003 10:36:47 -0700

On Thu, Jul 03, 2003, Shweta Sikri wrote:

> Thanks for response, I have already changed my file. I deleted '<'
> and '>' from the file which were around $1. Actually the problem is that
> when I use the command antechamber -i input -fi mol2 -o output -fo mol2 -c
> bcc, then it should generate a 'output' file of mol2 format which it never
> generates. It just generates ANTECHAMBER_MUL.MOP and ANTECHAMBER_MUL.OUT
> files. That's why I want to know the proper linking of mopac7 with Amber7.

We need more information to help:

1. Does your system pass the test suite? If so, the connection to mopac
is OK; if not, report what output you get (say for the "tp" test); in
particular, what is in the "mopac.out" file? This will help isolate the

2. What is in your ANTECHAMBER_MUL.OUT file? That should give you clues
about the problem, if it is indeed related to mopac. Can you do what
is doing by hand (on the command line)? What are the results? Are you sure
your version of mopac7 is running OK, outside of antechamber?

3. Use the "-s 2" option to antechamber to get more information on what it is

I have never had any luck with mopac7 myself, since many "modern" fortran
compilers don't like this code. Maybe someone else on the list will have some

...hope this helps...dac

David A. Case                     |  e-mail:
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            |
Received on Thu Jul 03 2003 - 18:53:01 PDT
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