Software: Różnice pomiędzy wersjami
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| CRYSTAL09 | | CRYSTAL09 | ||
| − | | | + | | A general-purpose program for the ab-initio study of crystalline solids. |
| module load crystal09 | | module load crystal09 | ||
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| Dalton | | 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 |
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| FDS-SMV | | FDS-SMV | ||
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| − | | | + | | module load fds-smv |
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| GAMESS | | GAMESS | ||
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| − | | | + | | module load gamess |
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| Gaussian | | Gaussian | ||
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| − | | | + | | module load gaussian |
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| Gromacs | | Gromacs | ||
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| − | | | + | | module load gromacs |
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| Lumerical FDTD, MODE | | Lumerical FDTD, MODE | ||
| − | | | + | | Lumerical FDTD is a high performance FDTD-method 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 <br/> |
| + | module load mode | ||
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| Mathematica | | Mathematica | ||
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| Matlab | | Matlab | ||
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| Meep | | Meep | ||
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| MOLCAS | | MOLCAS | ||
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| Molden | | Molden | ||
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| Molpro | | Molpro | ||
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| MOPAC | | MOPAC | ||
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| MPB | | MPB | ||
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| NAMD | | NAMD | ||
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| NWChem | | NWChem | ||
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| OpenFOAM | | OpenFOAM | ||
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| Orca | | Orca | ||
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| R | | R | ||
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| Siesta | | Siesta | ||
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| TURBOMOLE | | TURBOMOLE | ||
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| VMD | | VMD | ||
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| Xaim | | Xaim | ||
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Wersja z 11:44, 30 kwi 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 from users additional steps before using 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 computer-aided 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 open-source 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 first-principles 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 multi-core capability, high performance and enhanced accuracy. | module load autodock_vina |
| Cfour | A package for performing high-level quantum chemical calculations on atoms and molecules, equipped with high-level 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 ab-initio molecular dynamics. | module load cpmd |
| CRYSTAL09 | A general-purpose program for the ab-initio 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 |
| FDS-SMV | module load fds-smv | |
| GAMESS | module load gamess | |
| Gaussian | module load gaussian | |
| Gromacs | module load gromacs | |
| Lumerical FDTD, MODE | Lumerical FDTD is a high performance FDTD-method 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 |
| Mathematica | ||
| Matlab | ||
| Meep | ||
| MOLCAS | ||
| Molden | ||
| Molpro | ||
| MOPAC | ||
| MPB | ||
| NAMD | ||
| NWChem | ||
| OpenFOAM | ||
| Orca | ||
| R | ||
| Siesta | ||
| TURBOMOLE | ||
| VMD | ||
| Xaim |
< Supernova User Guide < Software