[ase-users] EIQMMM with LAMMPS calculator

Fri Apr 9 07:37:41 CEST 2021

Dear all,

I'm trying to perform a QM/MM calculation of a molecule on solid surface using EIQMMM calculator.
I have a ready-to-use LAMMPS and GPAW input files for this. Is it possible to combine them?

atoms.calc = EIQMMM(selection=qmidx, qmcalc=GPAW(xc='PBE', mode=PW(300), txt='qm.txt'),
                                          mmcalc=LAMMPS(tmp_dir="..."),
                                          embedding=Embedding(),
                                          interaction=lj)

The lammps calculator seems to lack a get_virtual_charges() method...
If it is not possible, which MM calculator can I use beside TIP3P and TIP4P?

Best regards,
Evgeny Buntov

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