Thanks for the Makefiles.
In this framework we want to use LAMMPS as a classical tool for
QM/MM calculation. There is somebody just involved in this kind of stuff?
Don't know. You can ask on the mail list.
Steve
nicola,
Thanks for the Makefiles.
In this framework we want to use LAMMPS as a classical tool for
QM/MM calculation. There is somebody just involved in this kind of stuff?Don't know. You can ask on the mail list.
i think somebody working for the quantum espresso
project has been doing some work toward it.
doing mechanical coupling is trivial through
pair style hybrid. something more sophisticated
should be easy through the library interface.
do you know riccardo dimeo from ICTP in trieste?
i can put you in contact, if you don't.
cheers,
axel.
Ok great, I’m just in contact with Ricardo. He work on the coupling with pw.x but I do not know if there are also some work toward a coupling with car parrinello md.
Anyway thanks for the reply.
Cheers.
N.
2010/11/19 Axel Kohlmeyer <[email protected]>
There is a also a fix external command which can be
used to make a "callback" to a driver code (which sets
the callback function. We've used this to make a call
to a quantum code (thru the driver) to get forces on
atoms at the correct point in the MD timestep when forces
are needed.
Steve
There is a also a fix external command which can be
used to make a "callback" to a driver code (which sets
the callback function. We've used this to make a call
to a quantum code (thru the driver) to get forces on
atoms at the correct point in the MD timestep when forces
are needed.
but that would still be a mechanical coupling only, right?
not a "proper" electrostatic embedding.
you don't communicate the MM charges to the QM code
and receive QM charges in return, or do you?
axel.
yes - in the simple case we illustrate
in lammps/couple/lammp_quest, the
quantum code (SeaQuest) is providing
forces on all the atoms. So the MD code
(LAMMPS) is not computing forces at
all, nor does it care about the charges - it's
relying on the quantum code to do it all.
Steve