I am a new user of antechamber. I have read many manuals and examples
to parametrize organic molecules with antechamber. I have installed
AmberTools 12, because antechamber is distributed with it.
In the beggining I don't have any problem to create files and to run
sqm, actually I asked for the DFTB Slater-Koster files to run sqm at
DFTB level, I have not been able to find an antechamber flag to calculate the
atom charges using that method. So, I generate sqm.in with
antechamber and manually I
must change AM1 to DFTB in 'qm_theory=' flag. In fact, the calculation
finish well. However, I don't know how to use antechamber or any
command to generate a mol2 or frcmod file using that calculation
(sqm.out)
Does exist any command to say directly to sqm calculate in DFTB level?
What can I do to obtain coordinates and changes from sqm.out file?
Thanks in advance
--
Edgar Mixcoha PhD
Applied Physics Departament
University of Santiago de Compostela
Soft Mater and Molecular Biophysics Group <http://smmb.usc.es/>
Web page <http://klingon.uab.es/edgar>
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Received on Mon Oct 01 2012 - 03:30:02 PDT
