The presented algorithms have been implemented in the massively parallel Tinker-HP molecular dynamics package . Atomsin-molecule quantities were computed with the Multiwfn software by partitioning DFT electron densities generated with the Gaussian quantum chemistry software at the PBE/cc-pVQZ level. Free-atom parameters are taken from reference except for noble gases' van der Waals radii which have been taken as the half of the equilibrium distance obtained from accurate reference potential energy surfaces. .