Re: [lammps-users] [EXTERNAL] hi about the potential parameters of latte
"Cawkwell, Marc Jon" <cawkwell@...795...>
Mon, 16 Oct 2017 14:58:19 +0000
Our ‘best’ set of parameters for DFTB spans C-H-N-O. I am working on developing others that I’ll release through the github site once they’re ready. We will shortly have a paper out in J. Chem. Theory Comput. that details how users can develop their own parameter sets. Stay tuned.
Los Alamos National Laboratory
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On 10/16/17, 8:07 AM, "Steve Plimpton" <sjplimp@...3...> wrote:
Hi - Marc and Christian are the right folks to answer this,
as it's really a LATTE Q. I'm also CCing this to
the LAMMPS mail list, as I think the Q/A will be of
general interest to other LAMMPS users who want
to try out tight-binding and LATTE.
Marc/Christian - if you CC the mail list address
in your replies, the info should appear there as well.
> From: "Song, Zhigong" <zhigong_song@...802...>
> Date: Sat, 14 Oct 2017 15:19:05 -0400
> Cc: cnegre@...795..., sjplimp@...3...
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> This is a heavy lammps users from Brown University. I am very excited to
> find that tight-binding method is implemented with lammps and make it
> complie successfully. However, when I finished the testing in example
> directory, I realized that there are only C,H,N,O potentials within. I am
> forced on mechanical properties of materials Thus, I am just wondering if
> there are TB potentials of other elements. Or where could I get them?
> Thanks a lot for all your contributions on it,
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