BIOVIA MATERIALS STUDIO GULPDATASHEETThe General Utility Lattice Program, or BIOVIA Materials
Studio GULP, is a classical simulations code for performing awide range of calculations on 3D periodic solids, 2D surfaces,gas phase clusters and isolated defects in a bulk material. Inparticular, BIOVIA Materials Studio GULP has a large numberof materials-specific forcefields, such as the shell model forsimulating ionic materials.

WHAT CAN BIOVIA MATERIALS STUDIO GULPBE USED FOR?
BIOVIA Materials Studio GULP supports geometry optimizationand molecular dynamics of molecules, clusters, and 2D and 3D
systems using a wide range of potential models that span boththe inorganic and organic fields. The potentials include shellmodel, embedded atoms (for metals), and bond order/reactive
forcefields. The range of potential models means that structures
as diverse as zeolites and metallic films on semiconductor
substrates can be modeled.
BIOVIA Materials Studio GULP can also be used to fit anddevelop new forcefields with the wide range of potentials.
BIOVIA Materials Studio GULP also has one of the widest
range of material property analysis methods, with a particularstrength in accurate vibrational analysis due to 2nd and 3rdorder analytical derivatives of the potentials.

THE MATERIALS STUDIO ADVANTAGEBIOVIA Materials Studio GULP is operated from within theBIOVIA Materials Studio® environment. BIOVIA Materials Studio
provides an integrated user-interface that is easy to use andquick to learn. BIOVIA Materials Studio Visualizer, the coreBIOVIA Materials Studio product, provides all the tools you needto construct a wide range of inorganic or organic structures.
Whether you need to construct a crystal cell, cleave surfaces, orbuild clusters and nanotubes, BIOVIA Materials Studio Visualizer
provides easy-touse tools enabling you to quickly get started.
Once you have built your starting structure, you simply open
the BIOVIA Materials Studio GULP interface and select thetask—either single point energy, geometry optimization ormolecular dynamics. Choose the potential you need and hit
run. All files are transferred over to the compute server and thejob is run interactively with results returned upon completion.
Integration with BIOVIA Materials Studio also means you caneasily use other modules, such as the analysis functionality
in BIOVIA Materials Studio Forcite, or a quantum mechanics
module, to predict other properties.

HOW CAN BIOVIA MATERIALS STUDIO GULP
BENEFIT YOU?
BIOVIA Materials Studio GULP allows researchers to quickly
and easily generate accurate structures and properties for arange of material types, from catalysts to fuel cells, glasses,and clays. Using BIOVIA Materials Studio GULP, you can study
properties that evolve with time, as well as static properties
such as Young’s modulus. For a full list of properties, please see
the features list.

FEATURESSystem types• Clusters, molecules and defects (0-D)• Surfaces, slabs and grain boundaries (2-D)• Bulk materials (3-D)• Solvent effects can be included using the COSMO model• An external electric field can be applied to non-periodicsystems

BIOVIA Materials Studio GULP geometry optimization anddynamics can be used to study the stability of clusters
such as the gold nanocluster above.

• Constant pressure / volume• Symmetry adapted relaxation• Unrestrained relaxation• Constraining of internal and cell coordinates• Newton/Raphson, conjugate gradients• DFP or BFGS updating of the Hessian• Electrostatic potential• Electric field• Electric field gradients• Born effective charges• Frequency dependent dielectric constant tensor• Optical properties (reflectivity, refractive index, dielectric
constant, dielectric constant tensor)

Molecular dynamics

Structure analysis• NVE, NVT & NPT ensembles Shell model MD allowed• Extrapolation of shells for adiabatic algorithm• Surface and attachment energies• Calculate thermodynamic penalty for cleaving a surface fromthe bulk
• Calculate energy to add a stoichiometric layer of material tothe surface

Libraries of potentials
Wide range of forcefield supported including:• Organics (Dreiding)• Zeolites and silicates (Catlow)• Silica (Vashishta, FFSiOH)• Carbonates• Metal oxides (Bush, Lewis, Streitz-Mintmire)• Glasses• Metals (Various Embedded Atom Model libraries)• Semiconductors (Tersoff )• Glasses (Garofalini)• Uranium oxide• Valence Bond Order potential• Reactive systems (Brenner, ReaxFF)

Crystal properties• Elastic constants• Bulk moduli• Young’s modulus• Poisson’s ratios• Shear moduli• Piezoelectric constants• Phonon frequencies• Non-analytic correction for gamma point modes• Phonon densities of states• Projected phonon densities of states• Zero point vibrational energies• Entropy (constant volume)• Heat capacity (constant volume)• Bond lengths, distances, angles, and torsions• Density and cell volume• Trajectory analysis with Forcite (license required) includes:-- Length, angle, and dihedral analysis-- Concentration profiles-- Radial distribution function-- Radius of gyration-- X-ray scattering-- Spatial orientation correlation function-- Dipole autocorrelation function-- Mean squared displacement-- Rotational, space-time, stress, and velocity autocorrelation
functionsFitting and editing of forcefields• Empirical fitting to elastic constants, bulk moduli, staticand high frequency dielectric constants, lattice energy,
piezoelectric constants, gradients, frequencies, electrostatic
potential, and structure• Simultaneous relaxation of shell positions and radii during
fitting• Relax fitting - fit to displacements rather than to gradients;
this also means that the properties of the relax structures
are fitted• Fit to multiple structures simultaneously• Vary core/shell charge split• Vary all charges• Wide variety of shell model, two-body, three-body, fourbody, and many-body potentials available
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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