[ase-users] Hybrid calculator

[Markus Kaukonen]

Hello,

1) There is DFTB+ /AMBER QM/MM implementation in AMBER package (this
costs some $)
     http://ambermd.org/


2) There is qm/mm in ase

https://wiki.fysik.dtu.dk/ase/ase/calculators/ase_qmmm_manyqm.html#module-ase_qmmm_manyqm

which has: qm=FHI-aims (not free code) and mm=gromacs

Hopefully qm=GPAW is coming... by somebody

It should easy to change QM calculator and more involved to change MM
calculator.

Terveisin, Markus


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