Dear Debolina,
You optimized the molecule with Gaussian, but did not calculate the
electrostatic potential, which is used by antechamber to compute the
RESP charges. You can prepare gaussian input files with antechamber too.
The generated input files contain beside the key words for an
optimization those used for the calculation of the ESP, e.g.:
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/42=6) opt
Detailed information about RESP can be found in:
C.I. Bayly, P. Cieplak, W.D. Cornell & P.A. Kollman. A Well-Behaved
Electrostatic Potential Based Method Using Charge Restraints For
Determining Atom-Centered Charges: The RESP Model. J. Phys. Chem. 1993,
97, 10269-10280.
W.D. Cornell, P. Cieplak, C.I. Bayly & P.A. Kollman. Application of RESP
charges to calculate conformational energies, hydrogen bond energies and
free energies of solvation. J. Am. Chem. Soc. 1993, 115, 9620-9631.
P. Cieplak, W.D. Cornell, C. Bayly & P.A. Kollman. Application of the
multimolecule and multiconformational RESP methodology to biopolymers:
Charge derivation for DNA, RNA and proteins. J. Comput. Chem. 1995, 16,
1357-1377.
Best regards,
Nadine
On 05/06/2012 03:23 PM, Debolina Mitra wrote:
> Dear Amber community,
>
> I am a user of Amber11 and trying to convert a Gaussian output file of a
> molecule into mol2 file format in antechamber and facing some difficulties.
>
> The molecule is a surfactant molecule cetyltrimethylammonium bromide (CTAB)
> with molecular formula C19H42BrN. I have generated its structure in
> GaussView 4.1.2 and optimized it in HF/6-31G* level of theory using
> Gaussian 03 windows version and get the optimized output file named as
> ctab.log.
>
>
> My next task was to generate parameter file from this output file using
> antechamber programme in Amber 11. I typed the command:
>
> ./antechamber –i ctab.log –fi gout –o ctab_resp.mol2 –fo mol2 –c resp
>
>
> I got the response as:
>
> Cannot open the input file ctab.log in rgout(), exit.
>
>
> I shall be highly obliged if someone identifies the mistake I am making or
> suggest any viable route for it. I have attached the input and output
> files with this mail, please check it.
>
> Also kindly cite few references where I can get a detail theory of the
> various charge methods like RESP, AM1-BCC, etc used by antechamber.
>
> Thanking you in anticipation,
>
> Yours truly,
>
> Debolina Mitra
>
>
>
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Received on Sun May 06 2012 - 23:30:03 PDT
