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
--
==================================================================
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
==================================================================
Received on Fri Sep 27 2002 - 17:54:21 PDT
