Molecular simulation program
"ms"2 is a non-commercial molecular simulation program. It comprises both molecular dynamics and Monte Carlo simulation algorithms. "ms"2 is designed for the calculation of thermodynamic properties of fluids. A large number of thermodynamic properties can be readily computed using "ms"2, e.g. phase equilibrium, transport and caloric properties. "ms"2 is limited to homogeneous state simulations.
Features.
"ms"2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. "ms"2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in "ms"2. Furthermore, "ms"2 is capable of sampling various classical ensembles such as NpT, NVE, NVT, NpH. To evaluate the chemical potential, Widom's test molecule method and thermodynamic integration are implemented. Also, algorithms for the sampling of transport properties are implemented in "ms"2. Transport properties are determined by equilibrium MD simulations following the Green-Kubo formalism and the Einstein formalism.
Applications.
"ms"2 has been frequently used for predicting thermophysical properties of fluids for chemical engineering applications as well as for scientific computing and soft matter physics. It has been used for modelling both model fluids as well as real substances. A large number interaction potentials are implemented in "ms"2, e.g. the Lennard-Jones potential, the Mie potential, electrostatic interactions (point charges, point dipoles and point quadrupoles), and external forces. Force fields from databases such as the MolMod database can readily be used in "ms"2.