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701710 of 43444 results
5664.
Mixed quantum-classical (QM/MM) simulations:
Description
(no translation yet)
Located in Package: cp2k
5665.
* Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
* Linear-scaling electrostatic coupling treating of periodic boundary
conditions
Description
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(no translation yet)
Located in Package: cp2k
5666.
Further Features include:
Description
(no translation yet)
Located in Package: cp2k
5667.
* Single-point energies, geometry optimizations and frequency calculations
* Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
* Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations, density-functional tight-binding (DFTB) and
self-consistent-polarization tight-binding (SCP-TB), with or without
periodic boundary conditions
* Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
* Metadynamics including well-tempered Metadynamics for Free Energy
calculations
* Classical Force-Field (MM) simulations
* Monte-Carlo (MC) KS-DFT simulations
* Static (e.g. spectra) and dynamical (e.g. diffusion) properties
Description
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(no translation yet)
Located in Package: cp2k
5668.
CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).
Description
(no translation yet)
Located in Package: cp2k
5669.
Ab Initio Molecular Dynamics (data files)
Summary
(no translation yet)
Located in Package: cp2k-data
5670.
CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations.
Description
(no translation yet)
Located in Package: cp2k-data
5671.
This package contains basis sets, pseudo-potentials and force-field parameters.
Description
(no translation yet)
Located in Package: cp2k-data
5673.
cpan-listchanges is a command-line application that compares the Changes file between arbitrary versions of a package. It is similar to apt-listchanges, and by default, it compares the currently installed version with the latest one available on CPAN.
Description
(no translation yet)
Located in Package: cpan-listchanges
5674.
script to get, unpack, build and install modules from CPAN
Summary
(no translation yet)
Located in Package: cpanminus
701710 of 43444 results

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Contributors to this translation: 4E4F, AUGUSTIN BRONDINO, Abdoulaye, Achraf cherti, Alban CLERGEOT, Alban V, Alex THIERRY, Alexandre, Alexandre Franke, Anne, Anthony Diep, Anthony Noël, Apophis666, Aquilon, ArnaultVandeveld, Arnold Couchard, Arthur Sauvage, Arzach, Aurélien RIVIERE, Aurélien Ribeiro, Babey, Baptiste, Baptiste Fontaine, Bass_DR, Benitron, Berenger Okei, Bernos Guillaume, Bertrand Croq, Beuss, Bi30, Blackestmajor, Bonsoir, Borni DHIFI, Bristow, Bruno, Bruno Avet, Bruno Patri, Cajuteq, Carcasse, CedS, Christophe Eschbach, Citron28, Clarence Snickers, ClemZ, CoudCoud, Damien Haïkal, DarkVodKa, Darry, David ., David Futcher, David Nottin, Eglantine Schmitt, Eloiltiti Achraf, Elrick, 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 Marc, Jean-Christophe, 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, Philippe, Pier-Luc Ducharme, Pierre Scacchi, Pierre Slamich, Pierre-Alexandre Racine, Pierre-Alexis, Pierrick Vandenbroucke, Pika3D, Pique, Plank, Quentin Dorveaux, Quentin Santander, Ralphi2811, Remiweb, Robin Dumont-Chaponet, Romain, Romain, Roms, Rémi Larrouquis, Salvato-Vallverdu, SarahSlean, Seb24, Serge Pilon, Simon, Simon THOBY, St3ph, Stanislas Michalak, Stéphane Maniaci, Stéphane V, Sydney, Sylvhem, Sylvie Gallet, Tarek, Teo Tedoldi, Teromene, Thibault Févry, Thomas, Thomas Quaglio, Thomas.M, TiiXel, Titanet, Toxxic Zad, Tubuntu, Valentin Lorentz, William, Xavier, YannUbuntu, Yayel, Yohann, Youcef PhnixLord, Yvan Arnaud, Yvance77, _Syzygy_, afro luffy, antoine, axelle oxford, bameylan, blackorpheus, bloch, bpascal123, clappier, clement62910, cocof35, constantin, dhorne, didier Belot, dom, dpl29, electroluth, elyr, enebre, fabkzo, flaipe, flobe, fredb59, fredurb1, gerard, 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, vmerlet, vovd, yasmine, yeassay, ymadec, yohann.