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.
Aeon Technology, San Diego, CA, USA