Table 3 List of default extension commands

Create Surfaces

Create surface meshes from molecular orbital/

electron density data

GAMESS

Prepare input files for GAMESS-US, featuring

syntax highlighting, advanced properties

Insert Fragment

Insert molecular fragments from a library of

common fragments

Insert Peptide

Build up and insert peptide fragments

Molecular Mechanics

Use Open Babel’s force fields for geometry

optimization and conformer searches

MOPAC

Prepare input for and run MOPAC200x

POV-Ray

Ray-trace the displayed structure using POV-Ray

Properties

Angle Properties

Table of all bond angles (editable)

Atom Properties

Table of all atoms with common properties

Bond Properties

Table of all bonds with common properties

Molecule Properties

Common properties of the molecule (including

molecular weight, etc.)

Torsion Properties

Table of all dihedral angles (editable)

Spectra

Visualize spectra from output files

Super Cell Builder

Expand atoms with space group, replicate

specified repeats and perform simple bonding

Unit Cell

Change crystallographic unit cell display and

parameters

Vibrations

Show and animate molecular vibrations