On Mon, Mar 25, 2019, Anthony Bogetti wrote:
>
>I’d like to perform single point energy calculations at the SCC-DFTB level
>of theory on a small organic molecule. What is the most efficient way to do
>this in amber? I just need the energy. I’d like to do it in amber because I
>want to see if the amber-specific parameter for the DFTB method meet my
>needs.
Run sqm with qm_theory set to DFTB or DFTB3. See section 9.3 in the
Reference manual for examples and addtional parameters (such as
dftb_disper, that controls dispersion interactions) that may be of
interest. Set maxcyc=0 to get just a single-point energy.
...good luck....dac
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Received on Mon Mar 25 2019 - 08:00:02 PDT
