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Chemistry Program list

Supported chemistry related applications.

 Quantum chemistry (ab initio, DFT, ...)
MD
 Molecular dynamics (classical potentials)

Periodic systems (solids, liquids, surfaces)

Sketcher / Builder

Tool (conversion, visualisation, analysis)
Chemistry programs at CSC






ADF - Density functional program for quantum chemistry.




Babel - File format converter.



BAND - A density functional band-structure program.




Corina - A program to generate 3D structures.

MD

CHARMm - Force field based molecular modeling program for biological macromolecules.

MD Discover module for force field based molecular modeling (Discovery Studio).

MD Discovery Studio - Modeling environment for molecular and drug design studies.
MD DMol3 - Density functional program for quantum chemistry.
MD

Gaussian - A versatile program for quantum chemistry.




GOLD - Flexible Protein-Ligand Docking.



gOpenMol - Molecular visualization and analysis program.




GPAW - DFT in real space and scaling to hundreds of processors

MD
GROMACS - Package to perform molecular dynamics.
QM MD Maestro - A molecular modeling environment for proteins and more.
MD Materials Studio - A modeling environment comprising a number of Accelrys modules.




Molpro - a system of ab initio programs for molecular electronic structure calculations.

MD

NAMD - Package to perform molecular dynamics.
MD

NWChem - An parallel quantum chemistry program supporting a multitude of methods.

MD


PERCH - 1H NMR spectroscopy analysis and prediction software.



Rosetta - Software suite for predicting, designing and docking protein structures.


SOMA2 - Web browser based modeling interface.

MD Sybyl - Discovery software for computational chemistry and molecular modeling.

MD PBC SKETCH
TOOL Tinker 4.2 - Molecular mechanics and dynamics
QM



TURBOMOLE - An efficient parallel ab initio and DFT program.


PBC
TOOL
 VMD - Graphical tool for MD visualization and analysis