Dear All,
I would like to calculate energy of the system at an instance without moving the atoms.
I need this because I am trying to parametrize reaxff for another element that is not included in the current disto.
To do this I have genetic algorithm scheme and quantum chemistry results of test systems. I just want to calculate energy of every test system with different parameter set. For this reason I don't want lammps to perform an md step, instead I just want to calculate the energy of the system with given coordinates of atoms.
Which commands should I use for this purpose.
Sincerely.
Dundar Yilmaz.
run 0 will do what you want
Steve