Oakley

Schrodinger

The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel.  Maestro is the graphical user interface for the suite.  It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of mole

OpenMPI

MPI is a standard library for performing parallel processing using a distributed-memory model. The Oakley and Ruby clusters at OSC can use the OpenMPI implementation of the Message Passing Interface (MPI), which is based on MPICH.

PAPI

PAPI provides the tool designer and application engineer with a consistent interface and methodology for use of the performance counter hardware found in most major microprocessors. PAPI enables software engineers to see, in near real time, the relation between software performance and processor events.

This software will be of interest only to HPC experts.

Pages

Subscribe to RSS - Oakley