Ludwig Ionic Liquids

Provides

Atomic charges in these forcefields are defined in the top-level atom descriptions, rather than in the atom types. As such, when using these forcefields you must turn off inclusion of charges into the tabulated pair potentials, e.g. by setting IncludeCoulomb in the PairPotentials block to false, so that the atomic charges assigned to the atoms are used instead.

Overview

Implements forcefields from:

• “Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations”, J. Neumann, B. Golub, LM. Odebrecht, R. Ludwig, D. Paschek, Journal of Chemical Physics, 148, 193828 (2018).