Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { boundary p p p neighbor 3.0 bin neigh_modify every 1 delay 0 check yes units real atom_style full bond_style harmonic angle_style harmonic ...
predicted based on the long-term simulation trajectories, the density, diffusion coefficient and g(r) result of asphaltene, 1,7-dimethylnaphthalene and n-docosane from the CHARMM and Nanoscale Molecular Dynamics (NAMD) program are very close to those from the OPLS-aa forcefield and LAMMPS ...