Package Descriptions for Ubuntu

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56312 → 56321 of 82199 results First • • • Last
56312.
High-performance computational chemistry software
 
Summary
logiciel de calcul de haute performance pour la chimie numérique
Translated by Michael Vogt
Located in Package: nwchem
56313.
NWChem can handle:
 
Description
NWChem peut prendre en charge[nbsp]:
Translated by Michael Vogt
Located in Package: nwchem-openmpi Package: nwchem-mpich Package: nwchem
56314.
* Molecular electronic structure methods using gaussian
basis functions for high-accuracy calculations of molecules
* Pseudopotentials plane-wave electronic structure methods for calculating
molecules, liquids, crystals, surfaces, semi-conductors or metals
* Ab-initio and classical molecular dynamics simulations
* Mixed quantum-classical simulations
* Parallel scaling to thousands of processors
 
Description
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Located in Package: nwchem-openmpi Package: nwchem-mpich Package: nwchem
56315.
Features include:
* Molecular electronic structure methods, analytic second derivatives:
- Restricted/unrestricted Hartree-Fock (RHF, UHF)
- Restricted Density Functional Theory (DFT) using many local,
non-local (gradient-corrected) or hybrid (local, non-local, and HF)
exchange-correlation potentials
* Molecular electronic structure methods, analytic gradients:
- Restricted open-shell Hartree-Fock (ROHF)
- Unrestricted Density Functional Theory (DFT)
- Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF
reference
- Complete active space SCF (CASSCF)
* Molecular electronic structure methods, single-point energies:
- MP2 with resolution of the identity integral approximation (RI-MP2),
using RHF and UHF reference
- Coupled cluster singles and doubles, triples or pertubative triples
(CCSD, CCSDT, CCSD(T)), with RHF and UHF reference
- Configuration interaction (CISD, CISDT, and CISDTQ)
- Second-order approximate coupled-cluster singles doubles (CC2)
- State-specific multireference coupled cluster methods (MRCC)
(Brillouin-Wigner (BW-MRCC) and Mukherjee (Mk-MRCC) approaches)
* Further molecular electronic structure features:
- Geometry optimization including transition state searches, constraints
and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero
Temperature String methods)
- Vibrational frequencies
- Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2,
Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and
TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
- Solvatisation using the Conductor-like screening model (COSMO) for RHF,
ROHF and DFT, including analytical gradients
- Hybrid calculations using the two- and three-layer ONIOM method
- Relativistic effects via spin-free and spin-orbit one-electron
Douglas-Kroll and zeroth-order regular approximations (ZORA) and
one-electron spin-orbit effects for DFT via spin-orbit potentials
* Pseudopotential plane-wave electronic structure:
- Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band
structure methods for calculating molecules, liquids, crystals, surfaces,
semi-conductors or metals
- Geometry/unit cell optimization including transition state searches
- Vibrational frequencies
- LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and
unrestricted)
- SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
unrestricted)
- Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving
pseudopotentials with semicore corrections
- Wavefunction, density, electrostatic and Wannier plotting
- Band structure and density of states generation
* Car-Parrinello ab-initio molecular dynamics (CPMD):
- Constant energy and constant temperature dynamics
- Verlet algorithm for integration
- Geometry constraints in cartesian coordinates
* Classical molecular dynamics (MD):
- Single configuration energy evaluation
- Energy minimization
- Molecular dynamics simulation
- Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with options
of single and/or dual topologies, double wide sampling, and separation-
shifted scaling)
- Force fields providing effective pair potentials, first order
polarization, self consistent polarization, smooth particle mesh Ewald
(SPME), periodic boundary conditions and SHAKE constraints
* Mixed quantum-classical:
- Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and
molecular dynamics simulations
- Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
 
Description
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Located in Package: nwchem
56316.
High-performance computational chemistry software (data files)
 
Summary
(no translation yet)
Located in Package: nwchem-data
56317.
NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
 
Description
NWChem est un paquet de programmes de chimie numérique. Il fournit des méthodes évolutives à la fois pour leurs capacités à résoudre efficacement de gros problèmes scientifiques de chimie numérique, et à être utilisées par des ressources de calcul en parallèle à partir de supercalculateurs de hautes performances ou de grappes de calcul conventionnelles.
Translated by Michael Vogt
Located in Package: nwchem-openmpi Package: nwchem-mpich Package: nwchem-data Package: nwchem
56318.
This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.
 
Description
(no translation yet)
Located in Package: nwchem-data
56319.
Utility to securely erase disks
 
Summary
utilitaire pour effacer des disques de façon sûre
Translated by Michael Vogt
Located in Package: nwipe
56320.
Nwipe is a command that will securely erase disks using a variety of recognised methods. It is a fork of the dwipe command used by Darik's Boot and Nuke (DBAN).
 
Description
Nwipe est une commande qui effacera de façon sûre un disque en utilisant diverses méthodes reconnues. Il s’agit d’un fourchage de la commande dwipe utilisée par DBAN (Darik's Boot and Nuke).
Translated by Michael Vogt
Located in Package: nwipe
56321.
Enhanced replacement for the write command
 
Summary
remplaçant amélioré pour la commande write
Translated by Michael Vogt
Located in Package: nwrite
56312 → 56321 of 82199 results First • • • Last

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Contributors to this translation: 4E4F, AUGUSTIN BRONDINO, Abdoulaye, Alban CLERGEOT, Alban V, Alexandre, Alexandre Croteau, Alexandre Franke, Anne017, Anthony Diep, Anthony Noël, Apophis666, Aquilon, ArnaultVandeveld, Arnold Couchard, Arthur Sauvage, Arzach, Ash26, Aurélien RIVIERE, Aurélien Ribeiro, Babey, Baptiste, Baptiste Fontaine, Benitron, Berenger Okei, Bernos Guillaume, Bertrand Croq, Beuss, Bi30, Blackestmajor, Bonsoir, Borni DHIFI, Bristow, Bruno, Bruno, Bruno Avet, Cajuteq, Carcasse, CedS, Christophe Eschbach, Citron28, Clarence Snickers, ClemZ, CoudCoud, Damien H, DarkVodKa, Darry, David ., David Futcher, David Nottin, David Racine, Eglantine Schmitt, Emmanuel Gil Peyrot, Enrico Rosina, Ersplus, Flo Rahl, Florent (LSc), Florian-delaroche, FreddyONe73, GIRONE Remi, Geoffrey, Glyca, Goshu, GuiMol, Guillaume, Gwab, Havok Novak, Indhi Rousseau, Ir0nsh007er, J&V Georges, Jean-Christophe, Jean-Marc, Jenny B, Jerod212, Joachim R., Joel Chav, Jonas Rockenbauer, Jonathan Pasquier, Julien, Julien Henry, Julien Humbert, Julien Rouvier, JurisZombie, Kafi, Kolibry, Ktux, Laurent N, Laurent Thibaud, Le Bourhis Mikaël, Lentdormi, Lola Farret, Louis Dubois, Louis Moureaux, Lucas Bayol, Maeda, Marot Célestin, Mathieu Disy, Max, Maxence BOTHOREL, Maxim Lopez, Mehdi Benadel, Michael Vogt, MilkaJinka, Moneron Xavier, Morgan, NSV, NaSH, Nguyen Jérémy, Nicolas Delvaux, Nicolas Maître, Nicolas Robin, Nissar Chababy, OUBRAIM Rachid, Olivier, Olivier Copetto, Olivier FAYOLLE, Olivier Febwin, Olivier Vopat, OlivierT, PEIGNOT Kévin, Paer, Paquelier Alain, Pascal Maugendre, Paul Forget, Paulvirtuel, Philip Millan, Philippe, Pier-Luc Ducharme, Pierre Scacchi, Pierre Slamich, Pierre-Alexandre Racine, Pierre-Alexis, Pierrick Vandenbroucke, Pique, Plank, Quentin Dorveaux, Quentin Santander, Ralphi2811, Remiweb, Removed by request, Robin Dumont-Chaponet, Romain, Romain DEJEAN, Roms, Rémi Berthoz, Rémi Larrouquis, Salvato-Vallverdu, SarahSlean, Seb24, Serge Pilon, Simon, Simon THOBY, St3ph, Stanislas Michalak, Steve Langasek, Stéphane Maniaci, Stéphane V, Sydney, Sylvhem, Sylvie Gallet, Tarek, Teo Tedoldi, Teromene, Thibault Févry, Thomas, Thomas Quaglio, Thomas.M, Titanet, Toxxic Zad, Tubuntu, Valentin Lorentz, William, Xavier, YannUbuntu, Yayel, Yohann, Youcef PhnixLord, Yvan Arnaud, Yvance77, _Syzygy_, afro luffy, antoine, arkan, axelle oxford, baj, bameylan, blackorpheus, bloch, bpascal123, clappier, clement62910, cocof35, constantin, dhorne, didier Belot, dom, dpl29, electroluth, elyr, enebre, fabkzo, flobe, fredb59, fredurb1, gerard, gfds, gisele perreault, grosvalpin, hamelin, hucste, idon'thaveaname, jdt37b, jean-bernard marcon, jlla, jplemoine, judejude, kidpaddle, kleiber, kura, lann, ldmpub, le_youki, lebendre, ljere, londumas, louis1806, mart3300, michel_95, moberch, mothsArt, oswald_volant, parislanuit, pythaboc, royto, samuel poette, shunesburg69, slurbe, stagelll, sylvain, thenasa, tiritchi, titouan le folgoc, vmerlet, vovd, yasmine, yeassay, ymadec, yohann, Łukasz Zemczak.