Table 1.

Unique and other characteristic features of the software MOLSIM.

Unique features

• United software for molecular dynamic, Monte Carlo, and Brownian dynamics simulations

• Objects from simple noble gas atoms and none‐spherical particles to hierarchal polymers and cross‐linked networks

• Interaction sites may possess charges, point dipoles, and/or anisotropic dipole polarizabilities with the long‐range interaction evaluated using the standard Ewald sum, the Smooth Particle Mesh Ewald sum, and the reaction‐field method

• Statistical uncertainties are provided for all calculated observables

Other characteristic features

• Lookup table for pairwise interaction potentials for speed and uniformity

• A large set of static and dynamic analysis routines

• Possibilities to add user‐provided routines for extending capability

• Double precision numeric and binary storage for maximal accuracy