pele.utils.frozen_atoms.makeBLJNeighborListPotFreeze#
- pele.utils.frozen_atoms.makeBLJNeighborListPotFreeze(natoms, frozenlist, ntypeA=None, rcut=2.5, boxl=None)[source]#
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