Hello all,
I have a system of approx. 600atoms in a crystal unit cell and i want to add different forces to every atom , like this
atom1 fx1 fy1 fz1
atom2 fx2 fy2 fz2
…
where all f’s are numbers and they are different for each atom in the system, they are not derived from formulas of atomic positions or time etc, just numbers that i got from an ab initio code (Quantum Espresso)
Any quick way of doing this that i am missing?
thanks a lot,
emine kucukbenli, phd student, sissa, italy
Hello all,
I have a system of approx. 600atoms in a crystal unit cell and i want to add
different forces to every atom , like this
atom1 fx1 fy1 fz1
atom2 fx2 fy2 fz2
..
where all f's are numbers and they are different for each atom in the
system, they are not derived from formulas of atomic positions or time etc,
just numbers that i got from an ab initio code (Quantum Espresso)
Any quick way of doing this that i am missing?
there is no fast way. the only way to feed forces to LAMMPS
without recompiling it, would be fix imd, i.e. the interactive MD
interface, but then you have to write a code that "speaks" the
IMD protocol to format the data accordingly.
other than that, you will have to write your own "fix".
what happened to the QM/MM coupling code for Q-E that
riccardo dimeo was working on? are you the caretaker of
that now?
cheers,
axel.
You might look at fix external. It is designed to allow an external
program provide forces to LAMMPS, e.g. a quantum code. But
you still would have to write some code to wrap LAMMPS in that
manner.
Steve