Software at OSC |
Software available on the Intel P4 Linux ClusterAmber- a molecular simulation program ANSYS - an engineering package and support routines for general-purpose, finite-element analysis: statics, mode frequency, stability analysis, heat transfer, magnetostatics, coupled field analysis, and modeling CNS - a flexible macromolecular structure determination software suite for X-ray crystallography and solution NMR spectroscopy Columbus - an ab initio electronic structure program suite CSD - The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. FFTW - a C subroutine library for computing the discrete Fourier transform (DFT) Fidap - a fluid dynamics analysis package is a general-purpose computer program that uses the finite element method to simulate many classes of incompressible fluid flow Gaussian 98 - a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations Gaussian 03 - a connected system of programs for performing semiempirical, ab initio, and density functional molecular orbital (MO) calculations Gnuplot - a portable command-line driven interactive data and function plotting utility GROMACS - a versatile package to perform molecular dynamics HDF5 - a general purpose library and file format for storing scientific data Intel MKL* - Intel Math Kernel Library. It contains LAPACK, BLAS, some FFT routines, and a miscellany of other math capabilities KAI C++ - KAI's implementation of the C++ language KAI Debugger - KAI's debugger program MacroModel® - molecular modeling software package that allows the graphical construction of complex chemical structures and the application of molecular mechanics and dynamics techniques in vacuo or in solution Mathematica - From simple calculator operations to large-scale programming and interactive document preparation, Mathematica is the tool of choice at the frontiers of scientific research, in engineering analysis and modeling, in technical education from high school to graduate school, and wherever quantitative methods are used MATLAB - a technical computing environment for high-performance numeric computation and visualization that integrates numerical analysis, matrix computation, signal processing, and graphics in an easy-to-use envionment MINPACK - a library of Fortran routines for the solution of non-linear, multivariate minimization problems MPI Library - a standard library for performing parallel processing using a distributed-memory model mpiexec - a replacement program for the script mpirun, which is part of the mpich package. It is used to initialize a parallel job from within a pbs batch or interactive environment. NAG Libraries* - comprehensive collections of routines for the solution of numerical and statistical problems NAMD - a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems NetCDF (Network Common Data Form) - is an interface for array-oriented data access NWChem - a general purpose electronic structure program designed for maximum efficiency on massively parallel computers Octave - a high-level language, primarily intended for numerical computations PBS - a networked subsystem for submitting, monitoring, and controlling a work load of batch jobs on one or more systems R - a language and environment for statistical computing and graphics ScaLAPACK - a library of high-performance linear algebra routines for distributed-memory message-passing MIMD computers and networks of workstations supporting PVM and/or MPI TGrid - a highly efficient, easy-to-use, unstructured grid generation program that can handle grids of virtually unlimited size and complexity TotalView Technologies Totalview* - debugger for complex code Turbomole - a program package for ab initio electronic structure calculations * Indicates software available through OSC's Statewide Software License Distribution
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