AMBER Archive (2002)

Subject: RE: Request for help with Antechamber

From: Nicholson, James D Mr ARO (James.Nicholson_at_apg.amedd.army.mil)
Date: Fri Sep 27 2002 - 20:00:37 CDT

I think you can be sure that it is *one* of my problems.

Thanks...

-Jim N.

-----Original Message-----
From: David A. Case [mailto:case_at_scripps.edu]
Sent: Friday, September 27, 2002 8:54 PM
To: Nicholson, James D Mr ARO
Cc: amber_at_heimdal.compchem.ucsf.edu
Subject: Re: Request for help with Antechamber

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,
e.g.:

   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
that.

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

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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