VISUALIZER

for viewing and manipulating molecular models

CRYSTAL, AMORPHOUS and POLYMER BUILDERS

for constructing atomic and molecular models 

CRYSTAL, POWDER_INDEXING, POWDER_SOLVE

for calculating diffraction patterns from molecular (crystal) models and for refining models from diffraction data

OPEN_FORCE_FIELD,  FORCE_FIELD_EDITOR, CFF, COMPASS, DYNAMICS and MINIMIZER

for setting-up force fields, loading MSI-specific force fields,and running minimisation and molecular dynamicscalculations

SORPTION

for simulating the adsorption of molecules in porous media

HP_MORPHOLOGY, MORPHOLOGY SURFACE_BUILDER SURFACE_DOCKER

for simulating crystal morphology and growth

POLYMORPH

for predicting crystal structures and polymorphs starting from a molecular description (crystallographers should not
worry, this does not replace doing diffraction - yet!)

MOPAC_INTERFACE, CASTEP, DMOL3-SOLID_STATE GAUSSIAN_INTERFACE

for performing and analysing quantum chemistry calculations (see below)

COMPASS

sa MSI-specific force field, developed from ab initio calculations

DISCOVER

for setting-up force fields and running minimisation and molecular dynamics calculations  

REFLEX_PLUS

powder diffraction utilities (indexing, Pawley fitting, Monte Carlo space searching for atomiccoordinates, Rietveld refinement) 

VISUALIZER

 for viewing and manipulating molecular models

MOPAC

semi-empirical Hartree-Fock based code for molecules and clusters up to ~200 atoms (available in Cerius2)

GAMESS-UK

(http://www.dl.ac.uk/TCSC/Software/GAMESS/main.html) Hartree-Fock based ab initio code for molecules and (small) clusters, like Gaussian but cheaper!

CASTEP

plane wave based DFT code for periodic systems (available in Cerius2)

VASP

(http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html) plane wave based DFT code for periodic systems

SIESTA

(http://www.uam.es/departamentos/ciencias/fismateriac/siesta) atomic orbital based DFT code for periodic systems, offering linear scaling

DMOL3

atomic orbital based DFT code for periodic systems (available in Cerius2)

CHARMM

(Chemistry at HARvard Macromolecular Mechanics - mir.harvard.edu)

DL-POLY

(www.dl.ac.uk/TCSC/Software/DL_POLY/main.html)

GROMOS

(http://www.tik.ee.ethz.ch/~md/hammsoft.htm)

AMBER

(http://www.amber.ucsf.edu/amber/amber.html)

TINKER

(http://dasher.wustl.edu/tinker/) can use various force field parameter sets
from, for example, CHARMM and AMBER