Web applications that perform calculations of interest in molecular modeling. These run in your browser.
- LJ EOS: Very accurate and precise values for a variety of thermodynamic properties for the Lennard-Jones model. Explore the effect of potential truncation and system size, or compare various equations of state from the literature. Tabulate and export data, or make plots to help with comparisons.
- Virial Coefficients: Virial coefficients to any order, and their temperature derivatives. Calculate values for simple spherical molecules, or user-defined multiatomic molecules. Select and specify parameters from a variety of available interatomic potentials.
- Simulation: Monte Carlo or molecular dynamics simulations for a pure system of simple spherical molecules. Select and specify parameters from a variety of available interatomic potentials, choose the simulation ensemble and collect thermodynamic properties.
- Lattice Dynamics: Lattice dynamics calculations to compute the free energy and the phonon density of states. Select the crystal structure, system size, density and interatomic potential.