[ase-users] EIQMMM with LAMMPS calculator

[Asmus Ougaard Dohn - RH]

Dear Evgeny,


On 9 Apr 2021, at 07.37, Бунтов Евгений Александрович via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

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?


I am not really familiar with LAMMPS, but the get_virtual_charges() method is usually straightforward to  make, it just needs to return the partial charge values of your (MM) system.
Due to some historical (poor?) choices wrt TIP4P compatibility, the LAMMPS calculator will also need a “redistribute_forces” method, which should just return the forces, and an ‘add_virtual_sites’ method, which simply returns the positions. EIQMMM also works with AMBER, you could maybe have a look at how it’s done there?

I’d be happy to help get LAMMPS up and running with EIQMMM.

Best,

Asmus


Asmus Ougaard Dohn
Research Assistant Prof. | Postdoc
University of Iceland | DTU Physics
+45 2530 1237


Best regards,
Evgeny Buntov



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