[gmx-developers] QM/MM interface ?

[Markus O Kaukonen]

Subject: QM/MM interface ?

Dear *,

Is there any plan onclude a interface for
Quantum mechanics / Gromacs ?

It seems in principle rather straightforward based on for example the
article by
Lyne et al J. Phys. Chem. A v103 pp3462-3471 (1999)

If there is no work going to this direction I might give a try.
The system consist of a huge protein modeled with Gromacs excluding a
small volume in the protein (about 100 atoms) to be described by
DFT calculations


In that case one needs in the first try approach from
RUN1 including Gromacs atoms only:
1) the point charges associated to each Gromacs atom to be used
 in the  QM calculation part
2) the forces acting on each Gromacs atom
3) the total energy of the Gromacs system

from RUN2 including all atoms:
4) The calculation of ONLY the Non-bonded (Lennard-Jones or Buckingham)
potential energy and forces for all atoms including the QM atoms

So where should I hack in order to switch off Coulomb and
bonded interactions off for point 4) when running the system with all
atoms (QM atoms included).

Best Wishes, Markus

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