Computational Chemistry Group Software

The Computational Chemistry Group is a major provider of software for scientific research. An extensive library of molecular simulation software is available through the CCP5 project. Some links to specific pakages are provided below.

	The DL_POLY Simulation Code
	The DL_POLY Java GUI
	The GAMESS-UK Quantum Chemistry Package
	The ChemShell software for QM/MM Calculations
	The CCP1GUI, a graphical interface for QM and QM/MM calculations
	The DL_MESO package for mesoscale simulation.
	The Democritus Education Package
	The CCP5 Program Library
	Density Functional Repository
	gprof2tree - python scripts to extract calling tree information from the output of the UNIX profiling tool gprof
	toldiff - a tolerant diff tool for regression testing