A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates
Abstract
A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H2O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the
- This article is part of the themed collection: Molecular Collision Dynamics