Re: Request for help with Antechamber

From: David A. Case <>
Date: Fri 27 Sep 2002 17:54:21 -0700

On Fri, Sep 27, 2002, Nicholson, James D Mr ARO wrote:
> In order to derive some new atom parameters, I ran a Gaussian minimization
> of my fragment with the following route command:
> # RHF/6-31G* Opt Prop=(Potential,Read) Test
> after the job finished, I ran antechamber with the following command:
> antechamber -i gaussian.out -fi gout -o xlink.prep -fo prepi -c resp
> It terminated with errors:
> Unit 10 Error on OPEN: ANTECHAMBER.ESP
> Unit 3 Error on OPEN: qout

You need to have additional commands on the Gaussian route card, generally:

   #HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt

The recommended way to get your Gaussian input is using antechanmber itself,

   antechamber -i <name>.pdb -fi pdb -o <name>.com -fo gcrt

Then use <name>.com as input to Gaussian, then try the resp calculations
as above.

Admittedly, antechamber ought to give better error messages...we'll look into

I can't be sure if this is your problem, but it is certainly something to

..good luck...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
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Received on Fri Sep 27 2002 - 17:54:21 PDT
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