Music - Multipurpose Simulation Code

Overview

Music is the name of our general purpose molecular simulation code. Music can be used for simulation of diffusion and adsoprtion in zeolites, liquid and gas simulations, and may be easily extended for solid simulations. It includes such forcefield elements as 12-6 Lennard-Jones and Buckingham potentials. Coulombic interactions are handled with Ewald summations and also smooth cuctoff schemes. Molecules may be fully flexible, including bond vibration, bond angles, bond torsion, and intramolecular repulsion. Another strong point of Music is that it can combine MD and MC simulations easily to create hybrid sampling schemes (e.g., Hybrid Monte Carlo).

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RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials

Overview

RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for Molecular Dynamics and Monte Carlo in various ensembles including symplectic/measure-preserving integrators, Ewald summation, Configurational-Bias Monte Carlo, Continuous Fractional Component Monte Carlo, Reactive Monte Carlo, and Baker's minimization. Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems, and visualization.

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