EPSRC UK National Service for Computational Chemistry Software
Software
List of runscripts for software packages
Users are advised to read the corresponding man pages for information on how to access the software packages. Man pages are available on Magellan and can be accessed by typing: man 'name of Man page'. e.g. man rung03 for the man page of Gaussian.
Software |
Version |
Runscript |
Serial/Parallel |
Man page |
| ABINIT | ABINIT 5.4.4 | runabinit | Serial | runabinit |
| ABINIT | ABINIT 5.6.4 | runabinit56 | Serial/Parallel | runabinit56 |
| ACES | ACES II & ACES III version 2.7.0 | runaces | ACES II for serial, ACES III for parallel. | runaces |
| ADF | ADF 2010.02 | runadf2010 | Serial/Parallel | runadf2010 |
| ADF | ADF 2009.01 | runadf2009 | Serial/Parallel | runadf2009 |
| ADF | ADF 2008.01 | runadf2008 | Serial/Parallel | runadf2008 |
| ADF-GUI | ADF-GUI 2009.01 | runadfgui2009 | N/A | runadf2009 |
| ADF-GUI | ADF-GUI 2010.02 | runadfgui2010 | N/A | runadf2010 |
| ADF-GUI | ADF-GUI 2008.01 | runadfgui2008 | N/A | runadf2008 |
| AKIRA | AKIRA 3.0.0 | runakira | Serial | runakira |
| AMBER | AMBER 9 | runamber | Serial/Parallel | runamber |
| AMBER | AMBER 10 | runamber10 | Serial/Parallel | runamber10 |
| AMBER | AMBER 11 | runamber11 | Serial/Parallel | runamber11 |
| AutoDock | AutoDock 4.0.1 | runautodock | Serial | runautodock |
| BAND | BAND 2010.02 | runband2010 | Serial/Parallel | runband2010 |
| BAND | BAND 2009.01 | runband2009 | Serial/Parallel | runband2009 |
| BAND | BAND 2008.01 | runband2008 | Serial/Parallel | runband2008 |
| BAND-GUI | BAND-GUI 2010.02 | runbandgui2010 | N/A | runband2010 |
| BAND-GUI | BAND-GUI 2009.01 | runbandgui2009 | N/A | runband2009 |
| BAND-GUI | BAND-GUI 2008.01 | runbandgui2008 | N/A | runband2008 |
| CASTEP | CASTEP 5.5.1 | runcastep55 | Serial/Parallel | runcastep55 |
| CASTEP | CASTEP 4.2 | runcastep42 | Serial/Parallel | runcastep42 |
| ChemShell | ChemShell Version 3.2 | runchemsh | Serial only | runchemsh |
| CP2K | CP2K 2.1.586 (13th April 2011) | runcp2k21 | Serial/Parallel | runcp2k21 |
| CPMD | CPMD 3.11.1 | runcpmd | Serial/Parallel | runcpmd |
| CPMD | CPMD 3.15.1 | runcpmd315 | Serial/Parallel | runcpmd315 |
| CRYSTAL | CRYSTAL09 | runcry09 | Serial/Parallel | runcry09 |
| CRYSTAL | CRYSTAL 06 | runcrystal | Serial/Parallel | runcrystal |
| Dalton | Dalton 2.0 | rundalton | Serial/Parllel | rundalton |
| DL_POLY GUI | DL_POLY GUI version 2.20 | rundlpolygui220 | N/A | rundlpoly220 |
| DL_POLY_2 | DL_POLY 2 ver. 2.20 | rundlpoly220 | Serial/Parallel | rundlpoly220 |
| DL_POLY_3 | DL_POLY_3 ver. 3.10 | rundlpoly310 | Serial/Parallel | rundlpoly310 |
| DL_POLY_4 | DL_POLY_4 version 4.01 | rundlpoly401 | Serial/Parallel | rundlpoly401 |
| DL_POLY_4 | DL_POLY_4 version 4.01 | rundlpoly402 | Serial/Parallel | rundlpoly402 |
| DL_POLY_Classic | DL_POLY Classic version 1.4 | rundlpolyc14 | Serial/Parallel | rundlpolyc14 |
| GAMESS-UK | GAMESS-UK 7.0 | rungamess | Serial/Parallel | rungamess |
| GAMESS-UK | GAMESS-UK 8.0 | rungamess8 | Parallel only | rungamess8 |
| GAMESS-US | GAMESS-US v.21 (April 2008) | rungamess-us21 | Serial/Parallel | rungamess-us21 |
| GAMESS-US | GAMESS-US v.22 (12 January 2009, R1) | rungamess-us22 | Serial/Parallel | rungamess-us22 |
| GAMESS-US | GAMESS-US v.24 (1 October 2010, R3) | rungamess-us24 | Serial/Parallel | rungamess-us24 |
| Gaussian | Gaussian 09 Rev.A.02 | rung09 | Serial/Parallel | rung09 |
| Gaussian | Gaussian 03 Rev.D.01 | rung03 | Serial/Parallel | rung03 |
| Gaussian | Gaussian 09 Rev.B.01 | rung09_b01 | Serial/Parallel | rung09_b01 |
| Gaussian | Gaussian 03 Rev.E.01 | rung03_e01 | Serial/Parallel | rung03_e01 |
| GROMACS | GROMACS 4.5.4 | rungromacs454 | Serial/Parallel | rungromacs454 |
| GROMACS | GROMACS 4.0.5 | rungromacs405 | Serial/Parallel | rungromacs405 |
| GULP | GULP 3.1 | rungulp | Serial/Parallel | rungulp |
| GULP | GULP 3.4 | rungulp34 | Serial/Parallel | runhulp34 |
| Jaguar | Jaguar 7.6 | runjaguar | Serial/Parallel | runjaguar |
| Jaguar | Jaguar 7.7 (release 107) | runjaguar77 | Serial/Jaguar | runjaguar77 |
| Macromodel | MacroModel 9.6 | runmacro | Serial/Parallel | runmacro |
| MacroModel | MacroModel 9.8 (release 107) | runmacro98 | Serial/Parallel | runmacro98 |
| Maestro | Maestro 9.1 (release 207) | runmaestro91 | N/A | runmaestro91 |
| Maestro | Maestro 8.5 | runmaestro | N/A | runmaestro |
| MOLCAS | MOLCAS 7.6 | runmolcas76 | Serial/Parallel | runmolcas76 |
| MOLCAS | MOLCAS 7.4 | runmolcas74 | Serial/Parallel | runmolcas74 |
| Molden | Molden 4.7 | runmolden | N/A | runmolden |
| MOLPRO | MOLPRO 2009.1 | runmolpro2009 | Serial/Parallel | runmolpro2009 |
| MOLPRO | MOLPRO 2010.1 | runmolpro2010 | Serial/Parallel | runmolpro2010 |
| MOLPRO | MOLPRO 2008.1 | runmolpro2008 | Serial/Parallel | runmolpro2008 |
| NAMD | NAMD 2.6 | runnamd | Serial/Parallel | runnamd |
| NAMD | NAMD 2.7 | runnamd27 | Serial/Parallel | runnamd27 |
| NWChem | NWChem 5.1 | runnwchem | Serial/Parallel | runnwchem |
| NWChem | NWChem 6.0 | runnwchem6 | Serial/Parallel | runnwchem6 |
| Open Babel | Open Babel 2.2.1 | runopenbabel | N/A | runopenbabel |
| ORCA | ORCA 2.6.4 | runorca26 | Serial | runorca26 |
| ORCA | ORCA 2.8.0 | runorca28 | Serial/Parallel | runorca28 |
| Quantum-ESPRESSO | Quantum-ESPRESSO 4.0 | runespresso40 | Serial/Parallel | runespresso40 |
| Quantum-ESPRESSO | Quantum-ESPRESSO 3.2.3 | runespresso | Serial/Parallel | runespresso |
| SIESTA | SIESTA 2.0.1 | runsiesta | Serial/Parallel | runsiesta |
| TURBOMOLE | TURBOMOLE 6.3.1 | runturbo63 | Serial/Parallel | runturbo63 |
| TURBOMOLE | TURBOMOLE 6.01 | runturbo601 | Serial/Parallel | runturbo601 |
| TURBOMOLE | TURBOMOLE 6.1 | runturbo61 | Serial/Parallel | runturbo61 |