On Mon, Oct 01, 2012, Edgar Mixcoha wrote:
> 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?
>
I think(?) you can us the "-ek" flag to tell antechamber to modify the keywords
it sends to sqm, and then use the "-c mul" flag to extract the Mulliken
charges from the sqm.out file. Worth a try. If you already have the sqm.out
file, you should be able to run antechamber with the "-fi sqmout" and "-c mul"
flags to read in the Mulliken charges.
....dac
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Received on Mon Oct 01 2012 - 06:00:06 PDT
