DEPARTMENT OF PHYSICAL CHEMISTRY
Software

Software developed in our department includes both educational and scientific applications. It covers computer simulations, databases, and phase equilibria.

Science

• The database of thermodynamic properties CDATA will help you with physical chemistry calculations.
• MACSIMUS is a general package for molecular dynamics simulations and molecular modeling of systems ranging from mixtures of fluids to proteins.
• HSMD is a highly optimized code for molecular dynamics of hard spheres.
• NSK is a graphically-oriented tool for phase equilibria calculations of binary fluid mixtures including global phase diagrams.

Education

• SIMOLANT is a demo software for molecular simulations. It shows condensation and crystallization, capillary action, crystal defects, nucleation
• E-generalized diagram (web application for the Redlich-Kwong EOS in reduced units)