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Date |
News |
26-Jul-2011 | CPMD - version 3.15.1 now available CPMD version 3.15.1 is now available on Magellan. Access is via the $CHEM/runcpmd315 command and runs both in serial and in parallel. Due to license restrictions, users must have signed a CPMD license agreement before they can be given access to the code. For more information about this, please contact the Service Manager. For more details on running CPMD version 3.15.1 on Magellan, please see the man page by typing: man runcpmd315 Version 3.11.1 is still available and can be accessed via the $CHEM/runcpmd runscript. |
18-Jul-2011 | DL_POLY_4 - version 4.02 now available DL_POLY_4 version 4.02 is now available on Magellan. This release has a number of new features and include the latest bugs fixes. Access is via the $CHEM/rundlpoly402 command and runs both in serial and in parallel. Due to license restrictions, users must have registered on the DL_POLY website (http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/) before they can be given access to the code. For more information about this, please contact the Service Manager. For more details on running DL_POLY_4 version 4.02 on Magellan, please see the man page by typing: man rundlpoly402 Version 4.01 is still available and can be accessed via the $CHEM/rundlpoly401 runscript. |
4-Jul-2011 | AMBER - version 11 now available AMBER version 11 is now available on Magellan. Access is via the $CHEM/runamber11 command and runs both in serial and in parallel. For more details on running AMBER on Magellan, please see the man page by typing: man runamber11 The previous versions 10 and 9 are still available and can be accessed via the $CHEM/runamber10 and $CHEM/runamber runscripts respectively. Users are encouraged to use the latest version since many bug fixes and improvements have been added. |
23-Jun-2011 | MOLPRO - version 2010.1 now available Molpro version 2010.1 is now available on Magellan. Access is via the $CHEM/runmolpro2010 command and runs both in serial and in parallel. For more details on running MOLPRO on Magellan, please see the man page by typing: man runmolpro2010 The previous versions 2009.1 and 2008.1 are still available and can be accessed via the $CHEM/runmolpro2009 and $CHEM/runmolpro2008 runscripts respectively. Users are encouraged to use the latest version since many bug fixes and small improvements have been added. |
22-Jun-2011 | CRYSTAL - CRYSTAL09 now available CRYSTAL09 is now available on Magellan. Access is via the $CHEM/runcry09 command and runs both in serial and in parallel. For more details on running CRYSTAL09 on Magellan, please see the man page by typing: man runcry09 CRYSTAL06 is still accessible via the $CHEM/runcrystal command. More details can be found in the man page of CRYSTAL06, accessible by typing: man runcrystal |
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