AMBER Archive (2003)

Subject: Re: AMBER: RESP charges

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 10 2003 - 10:31:38 CST

On Wed, Dec 10, 2003, Youyi Peng wrote:

> I am trying to calculate RESP charges for a coordination system which
> consists of a metal ion and several residue fragments. I used antechamber in
> AMBER7.0 to perform this job. After the esp charge calculation with
> Gaussian98, I typed the command: antechamber -i g98.log -fi gout -o
> resp.prepi -fo prepi -c resp -s 2 -nc 2. Then I checked the resp charges in
> th efile resp.prepi and found the charges for the residue fragments are all
> zero. I guess this easy way to calculate RESP charges doesn't work for the
> fragments. What should I do? Do I need to go the traditional way?
> Any suggestions are highly appreciated.
>

Did the Gaussian job complete successfully (check the g98.log file)? If so,
we would need more detailed information to be of much help.

..regards...dac 

-- 

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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
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