Dear Debolina,
You might be interested in the R.E.D. tools or R.E.D. Server (see
q4md-forcefieldtools.org), which handle RESP and ESP charge derivation
and force field library building.
Gaussian inputs/outputs are automatically handled...
regards, Francois
> 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.
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Received on Mon May 07 2012 - 00:00:02 PDT
