DATASHEETBIOVIA Materials Studio Compass is a powerful forcefieldthat supports atomistic simulations of condensed phasematerials. BIOVIA Materials Studio Compass stands
for Condensed-phase Optimized Molecular Potentials for
Atomistic Simulation Studies. It is the first ab initio forcefieldthat has been parameterized and validated using condensedphase properties in addition to various ab initio and empirical
data for molecules in isolation. Consequently, this forcefieldenables accurate and simultaneous prediction of structural,
conformational, vibrational, and thermophysical properties,
that exist for a broad range of molecules in isolation and incondensed phases, and under a wide range of conditions oftemperature and pressure.
The BIOVIA Materials Studio Compass forcefield aims to achieve
high accuracy in prediction for a broad range of systems. The
goal is to be able to predict properties of molecules, bothin isolation and in the condensed phase, with an accuracy
comparable with experiment. It is an ab initio forcefield
because most parameters are initially derived based on abinitio data. Following this step, parameters are optimized toyield good agreement with experimental data. In particular,
thermophysical data for molecular liquids and crystals are used
to refine the nonbond parameters by using molecular dynamics
simulations.

All of the parameters in BIOVIA Materials Studio Compass arederived in a consistent manner so that, in principle, one canstudy very different systems including interfaces and mixtures.
Recent developments include parameters for the sulfate andsulfonate groups.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studio

REFERENCES:
1. Sun, H. and Rigby, D.,“olysiloxanes: Ab Initio Forcefield and Structural, Conformational andThermophysical Properties,” Spectrochimica Acta, 1997, A153, 1301-1323.
2. Rigby, D.,Sun,H., and Eichinger, B. E.,“Computer Simulations of Poly(ethylene oxide): Forcefield, PVT
Diagram and Cyclization Behavior,” Polymer International, 1997, 44, 311-330.
3. Sun, H.,“COMPASS: An Ab Initio Forcefield Optimized for Condensed-Phase Application-Overview withDetails on Alkane and Benzene Compounds,” J. Phys. Chem., 1998, B102, 7338-7364.
4. Sun, H., Ren, P., and Fried, J. R.,“The COMPASS Forcefield: Parameterization and Validation forPhosphazenes,” Comput. Theor. Polymer Sci., 1998, 8, 229-246.
5. Bunte,S.W. and Sun,H.,“Molecular Modeling of Energetic Materials: The Parameterization and Validationof Nitrate Esters in the COMPASS Forcefield,” J. Phys. Chem., 2000, B104, 2477-2489.
6. McQuaid M.J., Sun H., Rigby D., “Development and validation of COMPASS force field parameters formolecules with aliphatic azide chains,” J. Comput. Chem, 2004, 25(1),61-71.
7. Lifeng Zhao, Lianchi Liu, and Huai Sun,” Semi-ionic Model for Metal Oxides and Their Interfaces withOrganic Molecules” J. Phys. Chem. C 2007, 111, 10610-10617

An objective of BIOVIA Materials Studio Compass development
is to systematically extend the coverage so that it will eventually
include most of the common organic and inorganic materials
that are of interest to the materials researcher. Currently, thecoverage includes the most common organics, inorganic small
molecules, polymers, some metal ions, metal oxides, andmetals.

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MATERIALS STUDIO COMPASS