Includes molecular
dynamics
and analysis
functionality
Materials Studio
Forcite Plus
Forcite Plus is an advanced classical mechanics tool that allows energy calculations, geometry
An advanced classical
mechanics tool
that allows energy
calculations, geometry
optimizations, and
dynamics simulations
optimizations, and dynamics simulations. It performs all of these tasks on a wide range of structures,
ranging from simple molecules to 2D surfaces and 3D periodic structures, such as crystals. A
comprehensive suite of analysis tools allows modelers to analyze simple properties, such as density
variations, and calculate complex properties like dipole autocorrelation functionals. All of this
functionality is available within the Materials Studio® modeling and simulation environment, which
provides an interface that is quick and intuitive to learn and use.
Forcite Plus uses molecular mechanics
methodology and, as such, it requires a forcefield,
Works with small
molecules, 2D slabs,
and 3D periodic
systems
with associated parameters, to work. It is
designed to work with a wide range of forcefields,
thus giving as much coverage of the periodic
table as possible.
Applying Forcite Plus
Forcite is operated from within the Materials Studio
software environment. Materials Studio provides a
Forcite Plus allows you to run molecular dynamics on a wide range
of systems. Here,methane is seen diffusing through a zeolite pore,
user interface that is easy-to-use and quick to learn,
complying with Windows® standards.
typical of the organic-inorganic structures that can be studied.
The trajectory document can be animated to visualize the path
of diffusion and the trajectory data, such as energies and cell
parameters, can be viewed in a study table.
Materials Visualizer, the core Materials Studio
product, runs under Windows 2000 and XP.
It offers a wide range of model building and
What does Forcite Plus do?
Forcite Plus is an enhanced version of the Forcite
module. It includes all Forcite functionality and
extends it with molecular dynamics and analysis
functionality. The addition of molecular dynamics
to Forcite Plus allows you to study time-dependent
properties, such as diffusivity. The inclusion of
the Forcite functionality provides a full suite of
forcefield tools—from single point energies to
geometry optimization and molecular dynamics.
Forcite Plus will work with isolated molecules, 2D
surfaces, and 3D periodic systems. This allows you
to perform molecular dynamics on systems ranging
from an organometallic complex to a catalyst
surface, or even a bulk amorphous polymer.
visualization tools. You can rapidly construct
models of the systems that interest you, select
and run Forcite Plus—all with a few mouse clicks.
Structures, graphs, and other data can be instantly
exchanged with other PC applications, helping
you to share them with colleagues or analyze
them using spreadsheets and other packages.
To use Forcite Plus, you begin with a molecular,
2D, or 3D periodic structure of the system you
want to study. All these material types can be
constructed using the advanced building tools
within Materials Visualizer.
You then choose a calculation task (either Energy,
Geometry Optimization, or Molecular Dynamics),
the desired quality level for the task, and a
Materials Studio
Forcite Plus Features
Forcite Plus - Dynamics:
• Simulation of time-dependent behavior of
molecules, periodic, and crystalline structures
•
Simulation of any chemical system using the
wide range of forcefields
•
Easy simulation of molecules on surfaces and in
solution
•
Range of dynamics methods
•
Constant volume, constant energy (NVE)
•
Constant pressure, constant enthalpy (NPH)
This zirconocene structure, an organometallic complex, has a complex
•
Constant pressure, constant temperature (NPT)
energy profile. Forcite Plus, in conjuction with the study table, is used
•
Constant volume, constant temperature (NVT)
•
Quench dynamics
•
Anneal dynamics
•
Nose, Velocity Scale, Andersen, and Berendsen
thermostats
•
Andersen and Berendsen barostats
•
Random or user specified initial velocities
•
Live updates of relevant properties while
calculation is running
document and reports the results in text and
•
Results saved to trajectory file for analysis
chart documents.
•
Restart of dynamics tasks with options to
append to current trajectory
When the calculation is complete, all files are
•
Control by MaterialsScript API of all tasks and
analysis tools in Forcite Plus
to obtain the lowest energy conformation for this structure.
forcefield. If you are performing a molecular
dynamics simulation, further options such
as time, ensemble type, and temperature are
selected. Clicking on Run will start an interactive
calculation using the client-server architecture.
Forcite Plus updates the active structure
automatically returned to your Materials Studio
project for analysis. The tools range from simple
analysis of properties, such as the change in
density or Hamiltonian during a molecular
dynamics simulation, to more complex structural
Forcite Plus - Analysis:
• Calculate cohesive energy density
•
properties like the mean squared displacement. All
of the analysis tools are available from a simple
Calculate mechanical properties, such as Young’s
modulus
interface and the study table can be used to
Forcite Plus - Forcefield Editing
• Modify parameters in the Dreiding forcefield
visualize and plot properties from a trajectory file.
•
Add new forcefield types to Dreiding
•
Create new forcefields using the functional
forms in Dreiding.
You can also write scripts to control Forcite Plus,
providing tighter integration between Forcite
Plus and other modules exposed through the
MaterialsScript API. Scripting allows you to
automate repetitive tasks and further customize
the functionality in Materials Studio.
Forcite Plus, running within Materials Studio,
Forcite
• Energy calculation of molecules, periodic, and
crystalline structures
•
Geometry optimization of molecules, periodic
systems and crystalline structures observing
crystal symmetry
•
Support of COMPASS, Dreiding, Universal, CVFF,
and PCFF forcefields
•
Charges may be calculated using the Charge
brings an advanced molecular mechanics tool to
your desktop.
Materials Studio
Equilibration or Gasteiger methods
•
Plot trajectory data directly from the study table
•
Choice of Geometry Optimization algorithms
— Steepest descent, Quasi-Newton, Conjugate
Gradient, ABNR, or the Smart algorithm
•
Sort by any property, for example sort by energy
to find the lowest energy conformations
•
Analyze Discover .his or .arc trajectory files
•
Optional cell optimization for periodic systems; all
or a limited set of cell parameters can be optimized
•
External stress may be applied to periodic models
•
Rigid body optimization
•
Non-bond calculations treated using atombased, group-based, or Ewald summations
•
Calculation parameters can be set easily via
various quality levels, or customized individually
by the user
•
Graphical output of convergence parameters,
energy, cell parameters, and density where
appropriate
•
Control by MaterialsScript API of all tasks and
analysis tools in Forcite
© 2008 Accelrys Software Inc. All brands or product names may be trademarks of their respective holders.
Forcite - Analysis
• Graphical animation of dynamics run
•
Breakdown of system energy during run
•
Plot and analyze temperature, pressure, volume,
stress, and cell parameters
•
Plot and analyze distances, angles and torsions
•
Plot and analyze concentration profiles in any
direction
•
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 time correlation 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
•
View the trajectory data in a study table
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