[ase-users] tip3p and QMMM

[daniele selli]

Dear ASE Users,

I am trying to perform QMMM calculations with ASE.
My MM part consists of only water molecules, so I would like to
use the built-in calculator of ASE for the tip3p model of water.

Everything works pretty fine for my tests, like a water dimer (one molecule
QM and one MM) or a small box of water (~100 water molecules, 4 of which
QM). The problem is that if I want to perform calculations on much bigger
systems (let say ~20k atoms with ~50 of them QM) I got stacked.

The calculation bottleneck surprisingly is the MM part. When ASE calculate
the interactions between the MM atoms and the ones between MM and QM atoms
it takes ages since it is not parallelized. So my question is that:
Is there a simple way to parallelize the tip3p part from ASE? I was
thinking to use some "Parallel" python, but there might be some simpler
solution.

Thank you very much for your help,
Cordially

Daniele Selli
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