CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of...
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Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
32 KB (3,641 words) - 18:25, 23 August 2024
Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
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Cantera - chemical kinetics package. Celestia - a 3D astronomy program. CP2K - Open-source ab-initio molecular dynamics program. DWSIM - an open-source...
15 KB (1,661 words) - 05:42, 1 September 2024
performing AIMD simulations. Some of the most widely used packages include: CP2K: an open-source software package for AIMD. Quantum Espresso: an open-source...
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Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
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Cross-platform Public domain National Center for Biotechnology Information CP2K Perform atomistic simulations of solid state, liquid, molecular and biological...
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available. Abalone ACEMD - GPU MD AMBER Ascalaph Designer BOSS CHARMM COSMOS CP2K Ghemical GROMACS GROMOS Internal Coordinate Mechanics (ICM) LAMMPS MacroModel...
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allotropes, such as carbon nanotube, Fullerene, graphene nanoribbons Veusz CP2K – Atomistic and molecular simulation of solid-state, liquid, molecular, and...
51 KB (4,471 words) - 18:08, 25 September 2024
OpenCL port of the MAGMA project, a linear algebra library similar to LAPACK CP2K: molecular simulations GROMACS: chemical simulations, deprecated OpenCL with...
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together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with...
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in molecular modelling. AM1 is implemented in the MOPAC, AMPAC, Gaussian, CP2K, GAMESS (US), PC GAMESS, GAMESS (UK), and SPARTAN programs. An extension...
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MNDO and MINDO methods, and in several other programs such as Gaussian, CP2K, GAMESS (US), GAMESS (UK), PC GAMESS, Chem3D, AMPAC, ArgusLab, BOSS, and...
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No CONQUEST Free, MIT Fortran 90 Unknown Unknown No Unknown Unknown CP2K Free, GPL Fortran 95 Yes Yes Yes, CUDA and OpenCL Unknown Unknown CPMD...
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Metropolis Monte Carlo method on molecular simulations. These include: BOSS CP2K MCPro Sire ProtoMS Faunus Quantum Monte Carlo Monte Carlo method in statistical...
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No Yes Yes Libxc Abinit ADF APE Atomistix ToolKit AtomPAW BigDFT Castep CP2K DP Elk ERKALE exciting GPAW JDFTx MOLGW Octopus Yambo Yes Yes Yes Yes Yes...
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No No Chemical reaction kinetics. Proprietary CHEMKIN CP2K No No Yes Yes Yes No Yes Yes Yes CP2K can perform atomistic and molecular simulations of solid...
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Abalone classical Hybrid MC BOSS classical CASINO quantum Cassandra classical CP2K FEASST classical GOMC classical Internal_Coordinate_Mechanics ICM by MolSoft...
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DL_POLY_4, CP2K, and OpenMM). Other MTD implementations exist in the Collective Variables Module (for LAMMPS, NAMD, and GROMACS), ORAC, CP2K, EDM, and...
32 KB (3,757 words) - 09:01, 25 October 2023
ISBN 978-0-19-956302-9. ELK Firefly GAMESS-US Gaussian Amsterdam Density Functional deMon2k CP2K Dalton NWChem Octopus pw-teleman library PARSEC Qbox/Qb@ll Q-Chem Spartan...
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plane-wave pseudopotential method BerkeleyGW - plane-wave pseudopotential method CP2K - Gaussian-based low-scaling all-electron and pseudopotential method ELK...
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principles in structural mechanics "Input reference of CP2K version trunk, Section GEO_OPT, Keyword TYPE". CP2K. Retrieved 30 April 2015. Chatzieleftheriou, S...
23 KB (3,076 words) - 23:37, 17 September 2022
basis of later methods. Methods that are in the MOPAC, AMPAC, SPARTAN and/or CP2K computer programs originally from the group of Michael Dewar. These are MINDO...
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part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), Gaussian, ORCA and CP2K programs. Later, it was essentially replaced by two new methods, PM3 and...
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mechanics Blaze ligand-based virtual screening CHARMM – Molecular dynamics [1] CP2K Ab initio molecular dynamics Desmond (software) on GPUs, workstations, and...
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No CHARMM force field Proprietary charmm.org CP2K No No Yes Yes Yes Yes Yes No Yes No No Yes Free, GPL cp2k.org Forecaster (Fitted) Yes No Yes No No No...
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doi:10.1103/PhysRevB.82.075116. ABINIT CASTEP (to calculate NMR properties) CP2K (in form of their Gaussian and Augmented Plane Wave (GAPW) Method) CP-PAW...
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modelling Ascalaph Designer Atomistix ToolKit and Virtual NanoLab CoNTub CP2K CST Studio Suite Deneb – graphical user interface (GUI) for SIESTA, VASP...
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programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix . The molecular mechanics calculations cover model building...
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wave functions are possible by the TURTLE code, due to J. H. van Lenthe. CP2K GAMESS (US) Gaussian (software) MOLCAS MOLPRO MPQC NWChem PSI (computational...
3 KB (206 words) - 17:34, 12 July 2023