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
--
Dr. Debolina Mitra
Assistant Professor
RBC College, Naihati
North 24-Parganas
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Received on Sun May 06 2012 - 06:30:03 PDT
