''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
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential. Out of all the intermolecul ...
, the
Mie potential
The Mie potential is an interaction potential describing the interactions between particles on the atomic level. It is mostly used for describing intermolecular interactions, but at times also for modeling intramolecular interaction, i.e. bonds.
T ...
, electrostatic interactions (point charges, point dipoles and point quadrupoles), and external forces. Force fields from databases such as th
MolMod databaseref> can readily be used in ''ms''2.
See also
*
Comparison of software for molecular mechanics modeling
This is a list of computer programs that are predominantly used for molecular mechanics calculations.
See also
*Car–Parrinello molecular dynamics
*Comparison of force-field implementations
*Comparison of nucleic acid simulation software
* ...
* List of
Monte Carlo simulation software
*
List of free and open-source software packages
This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software; ...
References
External links
*{{Official website, https://www.ms-2.de/home.html
Molecular dynamics software
Computational chemistry
Molecular modelling software
Molecular dynamics
Force fields (chemistry)