Determination of Forces from a Potential in Molecular Dynamics

Bernard Monasse (1) , Frédéric Boussinot (2)

1 CEMEF - Centre de Mise en Forme des Matériaux
2 SET

In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic; on the contrary, their implementation in a MD system which respects local equilibrium of mechanical conditions is usually not described. The precise derivation of the forces from the potential and the proof that their application preserves energy is the object of this note. This work is part of the building of a multi-scale MD system, presently under development.

Mots clés: Molecular Dynamics; Force-Field; Potentials; Forces

Domaines: Mécanique statistique [cond-mat.stat-mech]

Bernard Monasse, Frédéric Boussinot. Determination of Forces from a Potential in Molecular Dynamics. 2014. ⟨hal-00924263⟩