pele.utils.frozen_atoms.makeBLJNeighborListPotFreeze

pele.utils.frozen_atoms.makeBLJNeighborListPotFreeze(natoms, frozenlist, ntypeA=None, rcut=2.5, boxl=None)

create the potential object for the kob andersen binary lennard jones with frozeen particles

Parameters :

natoms :

number of atoms in the system

frozenlist :

list of frozen atoms

ntypeA :

number of atoms of type A. It is assumed that they have indices in [0,ntypeA]

rcut :

the cutoff for the lj potential in units of sigA

boxl :

the box length for periodic box. None for no periodic boundary conditions