Structural Biology Software Database

Application Index Record

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

Description:
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.

Homepage:
http://www.msi.com/materials/cerius2/compass.html

This page generated by SoftDB, developed by the Theoretical Biophysics Group at the University of Illinois.
Please contact biosoftdb@ks.uiuc.edu with questions or suggestions.

Funded by a grant from
the National Institute of
General Medical Sciences
of the National Institutes
of Health