Structural Biology Software Database

Application Index Record

Category: Molecular Dynamics Force Fields
Last Update: 01-19-2001

COMPASS 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. Consequently, this forcefield enables accurate and simultaneous prediction of structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and in condensed phases. The latest on-going development of COMPASS force field focuses on parameterization of inorganic materials and mixed systems including interfaces of organic and inorganic materials.


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