Feature List

(* indicates functions of the Professional version)

Model Builder

• Sketch, edit and modify molecular structures.
• Supports all elements on the periodic table.
• Automatically edit molecular topologies.
• Group atoms by charges or by connectivity.
• Pack and unpack periodic simulation boxes.
• Edit simulation cell parameters.
• Build liquid and interface models.
• Reads popular molecular structure data files - MOL, MOL2, PDB, CAR
• Supports solid and surface structures.
• Build super cells from 3-D or 2-D structures. Visualization
• Project Navigator allows easy access.
• Portable, self-contained project files facilitate sharing of results with colleagues.
• Mouse and short-cut key operations for convenience.
• Display atomic and molecular properties.
• Measure molecular properties.
• Customize Look-and-Feel, including adjustable font sizes.

TEAMFF Database

-Integration of different independent force fields in one database

• Supports common force field types - TEAM, AMBER, CHARMM, CFF, DREIDING, provide parameters in each force field type as the base for continue development.
• Provides high quality parameters with great coverage in common organic molecules, synthetic polymers, solid state materials, transition metal complexes and drug-like compounds in TEAM and AMBER force field types.
• Graphic interface for managing and using database, automatically assign atom types using multiple force fields, with options to handle missing parameters.

Augment TEAMFF *

• Full functionality for managing the database contents.
• Create customized force fields to be used with the provided force fields.
• Check out original atom types and parameters for examination and extended development.
• Check in new parameters, automatically set version numbers.
• Functionality for importing common force fields into database.
• Advanced handling of missing parameters, automatically build molecular fragments for parameterization.

Force Field Development*

• Support popular force field types: TEAM, AMBER, CHARMM, CFF, DREIDING and customized force field types using common functional forms.
• Support preset (default) and customized atom-typing rules.
• Automatic generation of molecular fragments for parameterization.
• Automatic generation quantum mechanics data (QMD) by sampling potential energy surfaces.
• Automatic fit charge and valence parameters using QMD.
• Automatic optimizing the Lennard-Jones parameters by fitting molecular simulation data against experimental liquid data.

Force Field Workflow*

• Database storage of QMD and parameterized force field files (QMDFF).
• Automatic workflow enables on-the-fly force field (OTF-FF) parameterization for target molecular systems, which can be drug molecules, liquids, and macromolecules, pure or mixed components.

Simulations

• Energy calculation, normal mode analysis, structure optimization and molecular dynamics simulation for validation of force fields.
• Interface to quantum mechanics software, GAUSSIAN.
• Integrated with GROMACS and LAMMPS.

User-Friendly Features

• Toolbars for quick and easy access to common commands.
• Project Navigator for convenient organization.
• Integrated project and disk file management.
• Online documentation and tutorials.
• Supports Windows and Linux platforms.
• Local and floating licensing.
• User guide document, on-line help and tutorials.