BIOVIA MATERIALS STUDIOFORCITEDATASHEETBIOVIA Materials Studio Forcite is an advanced classicalmolecular mechanics tool, that allows fast energy calculations
and reliable geometry optimization of molecules and periodicsystems. For crystal structures, geometry optimization
with BIOVIA Materials Studio Forcite retains the crystal
symmetry. BIOVIA Materials Studio Forcite provides theuser with great flexibility, offering a range of forcefields andcharging methods. Since BIOVIA Materials Studio Forcite runs
interactively in BIOVIA Materials Studio on any client PC, itoffers an ideal solution to the everyday requirement of themodeler to generate optimized models and compare theirenergies.

WHAT DOES BIOVIA MATERIALS STUDIOFORCITE DO?
BIOVIA Materials Studio Forcite calculates single point energies
and performs geometry optimization, i.e. energy minimization,of molecules and periodic systems. For periodic systems,
BIOVIA Materials Studio Forcite allows the optimization of thecell parameters simultaneously with the molecular coordinates.
In addition, an external hydrostatic pressure may be applied.

During a geometry optimization of a crystal structure, BIOVIA
Materials Studio Forcite preserves the symmetry defined by thespace group, and the crystal structure is optimized either withrespect to all structural degrees of freedom or applying rigid
body constraints where the relative distances between a groupof atoms are fixed.
Since BIOVIA Materials Studio Forcite is a molecular mechanics
tool, its calculations draw upon forcefields, and associatedparameters settings. BIOVIA Materials Studio Forcite is designed
to work with a wide range of forcefields, and give easy andflexible access to the associated parameter options.
Currently, BIOVIA Materials Studio Compass, Dreiding,
Universal Force Field, CVFF, and PCFF are supported, providing
the opportunity to handle any chemical system.

APPLYING BIOVIA MATERIALS STUDIO FORCITEBIOVIA Materials Studio Forcite is operated from within theBIOVIA Materials Studio® software environment. BIOVIA
Materials Studio provides a user interface that is easy-to-use
and quick to learn, complying with Windows® standards.
BIOVIA Materials Studio Visualizer, the core BIOVIA Materials
Studio product, runs under Windows 2000 or XP. It offers awide range of model building and visualization tools. You canrapidly construct models of the systems that interest you,select BIOVIA Materials Studio Forcite with a single mouse click,and then run an advanced simulation.
Structures, graphs, and other data can be instantly exchanged withother PC applications, helping you to share them with colleagues
and analyze them using spreadsheet and other packages.
To use the BIOVIA Materials Studio Forcite program, you begin
with a molecular or periodic structure of the system you wantto study. This can be constructed from the molecular structureof the component(s) by means of the Amorphous Cell module
or using the Crystal Builder component of the Materials Studiointerface.

Figure 1: Hydrogen interaction with a tungsten
surface. Geometry optimization with BIOVIA
Materials Studio Forcite calculates thephysisorption of the hydrogen molecule, which
can be used as a starting structure forchemisorption simulations with BIOVIA
Materials Studio DMol3 or BIOVIA Materials
Studio CASTEP.

You then choose a calculation task, either Energy or Geometry
Optimization, desired quality level for the task, and a forcefield.
Clicking on Run will submit a job to your selected servermachine, using MS Modeling’s advanced client-serverarchitecture. BIOVIA Materials Studio Forcite updates the active
structure document, and reports the results in text and chart
documents. BIOVIA Materials Studio Forcite brings an advanced
molecular mechanics tool to your desktop.

HOW DOES BIOVIA MATERIALS STUDIOFORCITE WORK?

Figure 2: Geometry optimization withsymmetry constraints can be carried out
on crystal structures using BIOVIA Materials
Studio Forcite. Structure shown is that of urea.

FEATURES• Energy calculation of molecules, periodic, and crystalline
structures• Geometry optimization of molecules, periodic systems, andcrystalline structures observing crystal symmetry• Support of BIOVIA Materials Studio Compass, Dreiding,
Universal Force Field, CVFF, and PCFF
• Charges may be calculated using the Charge Equilibration orGasteiger methods• 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• Calculation parameters can be set easily via various quality
levels, or customized individually by the user• Graphical output of convergence parameters, energy, cellparameters, and density where appropriate.

Figure 3: Geometry optimization withsymmetry constraints can be carriedout on crystal structures using BIOVIA
Materials Studio Forcite. Structure shown isthat of urea.

BIOVIA Materials Studio Forcite energy calculations can use
either Atom based or, in the case of periodic systems, Groupbased or Ewald summation schemes. It can access QEq andGasteiger charging schemes to determine atomic charges.
For Geometry optimization calculations BIOVIA Materials Studio
Forcite offers a choice of algorithms: Steepest descent, QuasiNewton, Conjugate Gradient, ABNR, or the Smart algorithm,
which is a cascade of the Steepest Descent,ABNR, and QuasiNewton methods.
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.
Dassault Systèmes, the 3DEXPERIENCE Company, provides business and people with virtual universes to imagine sustainable innovations. Its world-leading
solutions transform the way products are designed, produced, and supported. Dassault Systèmes’ collaborative solutions foster social innovation, expanding
possibilities for the virtual world to improve the real world. The group brings value to over 170,000 customers of all sizes in all industries in more than 140
countries. For more information, visit www.3ds.com.

Dassault Systèmes Corporate
Dassault Systèmes
175 Wyman StreetWaltham, Massachusetts
02451-1223
USABIOVIA Corporate Americas
BIOVIA
5005 Wateridge Vista Drive,San Diego, CA92121
USABIOVIA Corporate Europe
BIOVIA
334 Cambridge Science Park,Cambridge CB4 0WN
England

DS-8034-0914©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.

BIOVIA Materials Studio Forcite draws upon an energy server,which has been designed by Accelrys to meet the demands offast, reliable and comple energy calculations. In particular, theenergy server handles constraint minimizations, which allow
the geometry optimization calculation in BIOVIA Materials
Studio Forcite to be performed under the constraint of crystal
symmetry.