Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

Sample input files for a MD simulation of 4.7-nm PbS NC in psuedoligands at 550K.
Simulations were performed using the LAMMPS code (version 01Nov13).
LAMMPS can de downloaded from: http://lammps.sandia.gov