On Thu, Mar 17, 2022, Pau Mayorga Delgado wrote:
>
>I have a system of 67 Decanoate molecules (with the corresponding 67 Na+)
>in water solution. I would like to do QM/MM to a couple of frames in a
>limited region of the system and by using PM6 there seems to be no problem.
>I would like to use another Hamiltonian for comparison purposes, and the
>DFTB3 seemed to be a good choice. Since the system have organic molecules
>and sodium ions, I download the package 3ob-3-1.tar.xz, decompress it and
>put it in the same directory with the rest of the simulation files. After
You should not need to download anything. The slko files that Amber is
designed for are in $AMBERHOME/dat/slko, and the program knows how to find
them. It is possible that the Amber code and files are now behind the
latest versions. Try a sample calculation with the built-in slko files, and
see if that helps.
Caveat: I've used the Amber DFTB facility, but I'm by no means conversant
with its details.
....good luck...dac
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Received on Thu Mar 17 2022 - 05:30:02 PDT
