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−  '''Scientific software''' installed and available to users on [[Supernova overviewSupernova]]. Some of the applications may require  +  '''Scientific software''' installed and available to users on [[Supernova overviewSupernova]]. Some of the applications may require additional steps from users before they are allowed to use the software, like registration or acquiring a user license. Some applications have limited licenses (e.g. tokens for N concurrent jobs, for M concurrent users). 
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Wersja z 07:48, 1 cze 2012
< Supernova User Guide < Software
!  this page is work in progress 
Scientific software installed and available to users on Supernova. Some of the applications may require additional steps from users before they are allowed to use the software, like registration or acquiring a user license. Some applications have limited licenses (e.g. tokens for N concurrent jobs, for M concurrent users).
Software  Short description  Loading environment 

Abaqus FEA  SIMULIA Abaqus FEA (formerly ABAQUS) is a suite of software applications for finite element analysis and computeraided engineering. WCSS has 25 license tokens shared by modules: Standard, Explicit, Foundation, Aqua, Design, CFD, AMS, Euler Lagrange, Multiphysics, CSE, Cosim Acusolve, Cosim Direct.  module load abaqus 
ABINIT  An opensource suite of programs for materials science (GNU GPL). ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids.  module load abinit 
Accelrys MS, DS  Materials Studio is a suite of modeling and simulation programs for material science. Discovery Studio is a suite of modeling and simulation programs for life sciences. 

ADF  ADF is a program for firstprinciples electronic structure calculations that make use of density functional theory (DFT).  module load adf 
Amber  Amber is a molecular dynamics software package that simulates force fields for molecular dynamics of biomolecules.  module load amber 
ANSYS Mechanical  The software offers a solution for structural linear or nonlinear and dynamics analysis, provides a set of elements behavior, material models and equation solvers for a wide range of engineering problems.  module load ansys_mechanical 
ANSYS CFX  The software is a general purpose fluid dynamics program with parallelized solver.  module load cfx 
ANSYS Fluent  The software contains the broad physical modeling capabilities needed to model flow, turbulence, heat transfer, and reactions.  module load fluent 
APBS  Software for evaluating the electrostatic properties of nanoscale biomolecular systems.  module load apbs 
AutoDock  A suite of automated docking tools designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.  module load autodock 
AutoDock Vina  A program for drug discovery, molecular docking and virtual screening, offering multicore capability, high performance and enhanced accuracy.  module load autodock_vina 
Cfour  A package for performing highlevel quantum chemical calculations on atoms and molecules, equipped with highlevel ab initio methods for the calculation of atomic and molecular properties.  module load cfour 
CPMD  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for abinitio molecular dynamics.  module load cpmd 
CRYSTAL09  A generalpurpose program for the abinitio study of crystalline solids.  module load crystal09 
Dalton  The Dalton2.0 and Dalton2011 are available. Dalton2011 consists of two molecular electronic structure programs, DALTON and LSDALTON. Together, the two programs provide a functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are ONLY available in the Dalton2011 suite.  module load dalton 
FDSSMV  Fire Dynamics Simulator (FDS) is a computational fluid dynamics (CFD) model of firedriven fluid flow. The software solves numerically a form of the NavierStokes equations appropriate for lowspeed, thermallydriven flow, with an emphasis on smoke and heat transport from fires. Smokeview (SMV) is a visualization program that is used to display the output of FDS and CFAST simulations.  module load fdssmv 
GAMESS  GAMESS is a program for ab initio molecular quantum chemistry. GAMESS can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF.  module load gamess 
Gaussian  Gaussian is the electronic structure program, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics, Gaussian 09 predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 09’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., shortlived intermediates and transition structures).  module load gaussian 
Gromacs  GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but is also used for research on nonbiological systems, e.g. polymers.  module load gromacs 
Lumerical FDTD, MODE  Lumerical FDTD is a high performance FDTDmethod Maxwell solver for the design, analysis and optimization of nanophotonic devices, processes and materials. Lumerical MODE is a versatile waveguide mode solver and propagation simulators for the design, analysis and optimization of waveguide devices, components and subsystems  module load fdtd module load mode 
Matlab  MATLAB is a programming environment for algorithm development, data analysis, visualization, and numerical computation.  module load matlab 
Meep  Meep is a free finitedifference timedomain (FDTD) simulation software package developed at MIT to model electromagnetic systems.  module load meep 
MOLCAS  is an ab initio computational chemistry software with focus placed on methods for calculating general electronic structures in molecular systems in both ground and excited states.  module load molcas 
Molden  Molden is a package for displaying Molecular Density from the ab initio packages GAMESSUK, GAMESSUS and GAUSSIAN and the SemiEmpirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format.  module load molden 
Molpro  Molpro is a complete system of ab initio programs for molecular electronic structure calculations.  module load molpro 
MOPAC  MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.  module load mopac 
MPB  module load mpb  
NAMD  module load namd  
NWChem  module load nwchem  
OpenFOAM  module load openfoam  
Orca  module load orca  
R  module load r  
Siesta  module load siesta module load transiesta  
TURBOMOLE  module load turbomole  
VMD  module load vmd  
Wien2k  module load wien2k  
Xaim  module load xaim 
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