ROCS 3.0.0

November 2009

New Features

• ROCS now comes with a new graphical application, vROCS, for setting up and testing queries. There are new sections in the manual that describe vROCS and new tutorials that walk you through using it. Please note that while vROCS makes creating complex queries much more manageable, it is not required. The rocs command line app will continue to be the core of ROCS. vROCS is not available on AIX or Solaris

• vROCS saves queries as Shape Query (.sq) files. Running ROCS from the command line will not accept Shape Query files as well as all the previously supported file formats.

• ROCS now supports MPI as well as PVM for distributed job management. This new feature is built on top of Open MPI and doesn’t require any additional installs on cluster machines.

Bug Fixes

• Fixed a bug that could cause a crash when piping molecules into ROCS via stdin.

• Updated documentation to show that XYZ (.xyz) files are also suitable as ROCS queries.

• Fixed a bug when using .list files, the progress bar was not reset.