BIOVIA MATERIALS STUDIOFORCITE PLUSDATASHEETBIOVIA Materials Studio Forcite Plus is an advanced classicalmechanics tool that allows energy calculations, geometry
optimizations, and dynamics simulations. It performs allof these tasks on a wide variety of structures, from simple
molecules to 2D surfaces and 3D periodic structures, suchas crystals. A comprehensive suite of analysis tools allows
modelers to analyze a range of properties, from density
variations to diffusion and solubility parameters.

WHAT DOES BIOVIA MATERIALSSTUDIO FORCITE PLUS DO?
BIOVIA Materials Studio Forcite Plus is a set of tools for
performing classical simulations using either molecularmechanics or molecular dynamics. It enables the researcher
to calculate the energy, optimize the geometry, or study thetemporal evolution of a structure containing thousands ofatoms. Analysis tools and tasks enable the prediction of timedependent properties such as diffusion, calculate mechanicalproperties such as Young’s Modulus, predict cohesive energy
density and solubility parameters, and probe structural
information.

KEY USES OF BIOVIA MATERIALSSTUDIO FORCITE PLUSClassical simulations techniques are widely used for property
prediction and structure elucidation for many different typesof materials.

Polymers
Using BIOVIA Materials Studio Forcite Plus with the BIOVIABIOVIA Materials Studio Compass forcefield enables theprediction of properties such as density, diffusion, mechanicalproperties and solubility parameters. These enable theresearcher to study problems such as molecular compatibility
between polymers and small molecules, other polymers, andsurfaces. Other properties such as diffusivity of small moleculesin polymer matrices and glass transition temperatures can bestudied.

Catalysis
Tasks in BIOVIA Materials Studio Forcite Plus such as
simulated annealing enable the search for low energy sites andpreoptimization of a structure prior to more accurate quantum
mechanics calculations.

Zeolites
Difussion of gas molecules in zeolite frameworks can be
estimated using classical simulation techniques.

Molecular Crystals
Structure optimization using high-quality forcefields such as
BIOVIA Materials Studio Compass, enable the understanding ofsimple and complex crystalstructures

THE BIOVIA MATERIALS STUDIO ADVANTAGE

Figure 1: BIOVIA Materials Studio Forcite Plus allows you torun molecular dynamics on a wide range of systems.
Here,methane is seen diffusing through a zeolite pore,typical of the organic-inorganic structures that can bestudied. The trajectory document can be animated tovisualize the path of diffusion and the trajectory data, such asenergies and cell parameters, can be viewed in a study table.

BIOVIA Materials Studio Forcite Plus is operated from within
the BIOVIA Materials Studio software environment. BIOVIA
Materials Studio Visualizer, the core BIOVIA Materials Studio
product, offers a wide range of model building and visualization
tools. You can rapidly construct models of the systems thatinterest you, select and run BIOVIA Materials Studio ForcitePlus—all with a few mouse clicks
To use BIOVIA Materials Studio Forcite Plus, you begin with amolecular, 2D, or 3D periodic structure of the system you want
to study. All these material types can be constructed using theadvanced building tools within

BIOVIA Materials Studio Visualizer.
You then choose a calculation task (such as Energy, Geometry
Optimization, or Molecular Dynamics), the desired quality
level for the task, and a forcefield. Clicking on Run will start aninteractive calculation using the clientserver architecture.
BIOVIA Materials Studio Forcite Plus updates the active structure
document and reports the results in text and chart documents.
All BIOVIA Materials Studio Forcite Plus tasks can be executedin parallel using MPI to decrease your time to solution.
When the calculation is complete, all files are automatically
returned to your BIOVIA Materials Studio project for analysis.
The tools range from simple analysis of properties, such as thechange in density or Hamiltonian during a molecular dynamicssimulation, to more complex structural properties like the meansquared displacement. All of the analysis tools are available
from a simple interface and the study table can be used tovisualize and plot properties from a trajectory file.
You can also write scripts to control BIOVIA Materials Studio
Forcite Plus, providing tight integration between BIOVIA
Materials Studio Forcite Plus and other modules exposed throughthe MaterialsScript API. Scripting allows you to automate
repetitive tasks and further customize the functionality inBIOVIA Materials Studio.

HOW DOES BIOVIA MATERIALSSTUDIO FORCITE PLUS WORK?
BIOVIA Materials Studio Forcite Plus uses a classical mechanics
model with atoms that cannot penetrate each other. Theinteractions between the atoms are defined by a forcefield whichcontains the parameters for all the different combinations ofinteractions. The interactions are defined by different functional
forms which describe valence interactions, such as bondstretches and angle terms, and nonbonded interactions suchas van der Waals and electrostatic interactions. The forcefield
can contain as many, or few, of the different functional forms
as is required to accurately describe the system of interest.
As the complexity of the forcefield increases, the number ofparameters required also increases. Generating good forcefieldparameters is key in getting accurate results from BIOVIAMaterials Studio Forcite Plus.

A range of forcefields are supplied with BIOVIA Materials Studio
Forcite Plus, including BIOVIA Materials Studio Compass for
simulating condensed phase systems, and Universal for generalcalculations.

FEATURES AND CAPABILITIESEnergy calculations• Calculate energy for a structure• Support for BIOVIA Materials Studio Compass, cvff, pcff,
Dreiding, Universal, and customized forcefields.
• Define charges by forcefield, using Charge Equilibration, orGasteiger methods• Set quality level to balance speed and accuracy• Define non-bond interaction calculations using atom based,group based, or Ewald summation methods• Add an electric field across a cell
• Add restraint energies to distances, angles or torsions• Support for molecules, surfaces, and crystals

Geometry optimization• Optimize the geometry of a structure to a low energy minima• Choice of Geometry Optimization algorithms: Steepest
descent, Quasi-Newton, Conjugate Gradient, ABNR, or theSmart algorithm• Optional cell optimization for periodic systems: all or alimited set of cell parameters can be optimized• External stress may be applied to periodic models• Cartesian atom positions may be constrained• Define rigid bodies to limit degrees of freedom• Optimizes all structures if a trajectory is provided

Dynamics• Study temporal evolution of a structure• Range of dynamics ensembles (NVE, NVT, NPT, NPH)
• Nose, Velocity Scale, Andersen, and Berendsen thermostats• Andersen and Berendsen barostats• Random or user specified initial velocities• Cartesian atom positions may be constrained• Results saved to trajectory, optionally includes forces andvelocities• Restart of dynamics with option to append to current
trajectory

Quench Dynamics• Combine geometry optimization and dynamics to sample
low energy conformations

Simulated Annealing• Perform dynamics calculations at range of different
temperatures• Control temperature ranges and number of cycles• Optionally quench after each cycle

Confined Shar

Figure 2: This zirconocene structure, an organometalliccomplex, has a complex energy profile. BIOVIA Materials
Studio Forcite Plus, in conjuction with the study table, isused to obtain the lowest energy conformation for thisstructure.

• Shear a fluid between two surfaces• Specify shear rate
• Requires a 3D periodic cell as input Cohesive Energy DensityCalculates cohesive energy density and solubility parameter• Calculate intramolecular energies• Include structures in study tableMechanical Properties• Apply strain and calculate mechanical properties using staticapproach• Calculate elastic stiffness and compliance constants• Bulk, shear modulus, Young’s modulus• Compressibility, velocities of sound, Lame constantsAnalysis©2014 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks
or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval.

• Graphical animation of dynamics run• Breakdown of system energy during run• Plot and analyze temperature, pressure, volume, stress, andcell parameters• Plot and analyze concentration, temperature, and velocity
profiles in any direction, average over frames• Plot and analyze distances, angles and torsions• Calculate radial distribution function and structure factor• Calculate mean squared displacement• Calculate dipole autocorrelation function and power spectrum• Calculate fluctuation properties, such as isometric heat
capacity• Calculate radius of gyration Calculate rotational timecorrelation function• Calculate X-ray and neutron scattering data
• Calculate space-time correlation function• Calculate spatial orientation correlation function• Calculate stress-autocorrelation function and shear viscosity• Calculate velocity autocorrelation function• Generate density fields for trajectories• View the trajectory data in a study table• Plot trajectory data directly from the study table• Sort by any property, for example sort by energy to find thelowest energy conformations
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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