Dear Axel
First I most thank you for preparing such a good fix command, I mean qmmm!!
But, it is a bit unfamiliar to me! For example assume that I have a system in LAMMPS and I use qmmm fix command, then what really happens? and what features of Quantum Espresso will be available and what is the procedure? (I mean that LAMMPS, QESPRESSO, and again LAMMPS, QESPRESSO and so on or something else?)
Dear Axel
First I most thank you for preparing such a good fix command, I mean qmmm!!
But, it is a bit unfamiliar to me! For example assume that I have a system
in LAMMPS and I use qmmm fix command, then what really happens? and what
features of Quantum Espresso will be available and what is the procedure? (I
mean that LAMMPS, QESPRESSO, and again LAMMPS, QESPRESSO and so on or
something else?)
the QM/MM fix and library are a work in progress and not ready for
general use. that is, if you have to ask the kind of questions that
you are asking right now, then it is not a feature for you. sorry.
this is for developers only. we have decided to make it public to
recruit knowledgeable developers to complete it, especially with
experience in *other* QM codes, since the goal is to have a somewhat
generic QM/MM infrastructure - not only for QE - to avoid having to
reinvent the same solutions again and again.
axel.