Software: Różnice pomiędzy wersjami
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{|class="wikitable" | {|class="wikitable" | ||
| − | ! Software !! Short description !! Loading environment | + | ! Software !! Short description !! Loading environment |
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| Abaqus FEA | | Abaqus FEA | ||
| Linia 25: | Linia 25: | ||
|- | |- | ||
| Amber | | Amber | ||
| − | | Amber is a molecular dynamics software package that simulates force fields for molecular dynamics of biomolecules | + | | Amber is a molecular dynamics software package that simulates force fields for molecular dynamics of biomolecules. |
| module load amber | | module load amber | ||
|- | |- | ||
| ANSYS Mechanical | | 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 | | module load ansys_mechanical | ||
|- | |- | ||
| ANSYS CFX | | ANSYS CFX | ||
| − | | | + | | The software is a general purpose fluid dynamics program with parallelized solver. |
| module load cfx | | module load cfx | ||
|- | |- | ||
| ANSYS Fluent | | ANSYS Fluent | ||
| − | | | + | | The software contains the broad physical modeling capabilities needed to model flow, turbulence, heat transfer, and reactions. |
| module load fluent | | module load fluent | ||
|- | |- | ||
| APBS | | APBS | ||
| − | | | + | | Software for evaluating the electrostatic properties of nanoscale biomolecular systems. |
| − | | | + | | module load apbs |
|- | |- | ||
| AutoDock | | 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 | | 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 | | 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 | | 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 | | CRYSTAL09 | ||
| − | | | + | | |
| − | | | + | | module load crystal09 |
|- | |- | ||
| Dalton | | Dalton | ||
Wersja z 09:45, 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 | module load crystal09 | |
| Dalton | ||
| FDS-SMV | ||
| GAMESS | ||
| Gaussian | ||
| Gromacs | ||
| Hmmer | ||
| LAMMPS | ||
| Lumerical FDTD, MODE | ||
| Mathematica | ||
| Matlab | ||
| Meep | ||
| MOLCAS | ||
| Molden | ||
| Molpro | ||
| MOPAC | ||
| MPB | ||
| NAMD | ||
| NWChem | ||
| OpenFOAM | ||
| Orca | ||
| R | ||
| Siesta | ||
| TURBOMOLE | ||
| VMD | ||
| Xaim |
< Supernova User Guide < Software