COMPASS

COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies) is the first ab initio forcefield that has been parameterized and validated using condensed-phase properties in addition to various ab initio and empirical data for molecules in isolation. This force field enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases, and under a wide range of conditions of temperature and pressure.

COMPASS provides researchers:

• A state-of-the-art force field for condensed phase materials and isolated molecules
• Accurate prediction of structural, conformational, vibrational, and thermophysical properties
• A force field that is applicable to a wide range of materials chemistries systems, including interfaces and mixtures