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Forcefield based simulations allow you to study systems with thousands of atoms and millions of configurations using molecular dynamics and Monte Carlo methods. For many systems such as organics which are accurately described by PCFF+, carefully validated forcefield parameters are available. When forcefield parameters are lacking for a given system, the Forcefield Optimizer allows you to generate forcefield parameters based on first-principles simulations.
The Forcefield Optimizer supports EAM, Class II (such as PCFF+), and Buckingham forcefields. The Forcefield Optimizer allows the user to select from the forcefield terms necessary to describe a given set of first-principles results, select fitting weights, and set parameters to control the fitting algorithms employed in refining parameters. Within the context of supported forcefields, the openness of the MedeA®environment allows users to add atom types to support entirely new chemical and physical simulations.
Forcefield Optimizer Features:
Organic materials in their various forms are critically important technologically. Hence there is considerable interest in the accurate simulation of their properties. Here we provide an illustration of the simulation of organic fluids, employing straight chain hydrocarbon systems as the basis for the study. These simple hydrocarbon systems are of importance, given their uses as fuels and solvents, and their properties are well characterized experimentally, providing a sound basis for methodological validation.
LAMMPS and MedeA
LAMMSP[^1], the Sandia National Laboratories ‘Large-scale Atomic/Molecular Massively Parallel Simulator’ , provides impressive molecular dynamics performance, particularly when coupled with modern parallel-friendly compute environments.