[ase-users] Use QMMM function to couple LAMMPS and GPAW

[Nam Tran]

Dear all

I want to use QMMM to simulate chemical reactions under condition that has finite temperature and shearing
Is it possible to do it using ASE?

Actually, I am trying to reproduce the results from this paper
https://www.ncbi.nlm.nih.gov/pubmed/20355453
The author used an in-house program that couples a tight-binding quantum chemical molecular dynamic program
with a classical molecular dynamic program called NEW-RYUDO. The package can simulate reactions at high pressure and shearing.

My idea is to use the QMMM function of ASE to couple LAMMPS and an other quantum calculator like GPAW. Since we can use fix command in LAMMPS
to set force and velocity it might be possible to simulate reactions under pressure and shearing effects.
https://listserv.fysik.dtu.dk/pipermail/ase-users/2017-March/003585.html

I know there are some QMMM packages out there that couple LAMMPS and Quantum Espresso but most of them are under developing so the
results are not reliable.

Therefore I want to ask experts here before giving it a shot.
Any idea or advice about my problem are welcome.
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