[gmx-users] another qm/mm interface (using ase)

[Markus Kaukonen]

Dear All,

I made a qm/mm implementation using gromacs as mm part.
Qm part can be in principle any qm method (now only FHI-aims implemented).
There can be more than one QM regions.

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

terveisin, Markus


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