Classical molecular dynamics

• Molecular dynamics
• Empirical potentials
• Multiscale approaches
• org CMTS

C Brooks, D Case, S Plimpton, B Roux, D van der Spoel, E Tajkhorshid, Classical molecular dynamics, JCP 154, 100401 (2021) – doi

Miscellaneous

PLUMED - PLUgin for MolEcular Dynamics

P McCullagh, P Lake, M McCullagh, Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution, JCTC 12, 4390 (2016) – doi

S Cardamone, T J Hughes, P L A Popelier, Multipolar electrostatics, PCCP 16, 10367 (2014)

P van Duijnen, Marcel Swart, Molecular and Atomic Polarizabilities: Thole's Model Revisited, JPCA 102, 2399 (1998)