EPSRC UK National Service for Computational Chemistry Software
Software
Full list of software by type
Electronic Structure Theory
- ABINIT
- ACES
- ADF
- BAND
- CRYSTAL
- Dalton
- GAMESS-UK
- GAMESS-US
- Gaussian
- Jaguar
- MOLCAS
- MOLPRO
- NWChem
- ORCA
- TURBOMOLE
- AMBER
- AutoDock
- CASTEP
- CP2K
- CPMD
- DL_POLY 2 & 3
- DL_POLY Classic
- DL_POLY_4
- GROMACS
- GULP
- MacroModel
- NAMD
- NWChem
Click here for a list of runscripts for the software packages below, and also the runscripts for accessing the graphical visualisers & modellers and utility tools.