Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems.

摘要: Molecular dynamics simulations require accurate force fields (FFs) to describe the physical and chemical properties of complex materials systems. FF parameters for valence interactions can be determined from high-quality Quantum Mechanical (QM) calculations. However, it has been challenging extract long-range nonbonded interaction potentials QM calculations since there is no unambiguous method separate total energy into electrostatics (polarization), van der Waals (vdW), other components. Here, we propose use density functional theory with dispersion corrections obtain equation state single element solid systems (of H, C, N, O, F, Cl, Br, I, P, He, Ne, Ar, Kr, Xe, Rn) which pure 2-body vdW potentials. Recently, developed polarizable charge equilibration (PQEq) model based on polarization electric probe dipoles contributions vdW. Together, PQEq form potential our new transferrable reactive (RexPoN). They may also useful replace parts standard FFs, such as OPLS, Amber, UFF, CHARMM. We find that individual curves scaled a universal using just three specific atomic parameters. This simplifies extension rest periodic table atoms do not exhibit molecular packing. validate accuracy these liquid water, energetic, biological In all cases, provide good agreement experimental data.