AMBER Archive (2002)

Subject: Re: Request for help with Antechamber

From: James W. Caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Sat Sep 28 2002 - 00:54:24 CDT

Dave,

Up to a few years ago, Gaussian would write an ESP file
both for the 1st point AND append another the end of an opt. I'm
not sure that that has changed, I've always recommended getting
ESPs for RESP etc from a single point run seperate from the opt run.
Correct me if I'm wrong :-)

jim

On Fri, 27 Sep 2002, David A. Case wrote:

>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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