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Masa KatagiriScientific Programs and LinksIf you have more information, please send me mail. Email: KATAGIRI.Masahiko@nims.go.jp |
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ADF - ADF is the Amsterdam Density Functional program system for electronic structure calculations.
BDF - Beijing 4-component density-functional program package (relativistic DFT)
WIEN97 - A Full Potential LAPW Package for Calculating Crystal Properties
CPMD (Car-Parinello Molecular Dynamics) - see Stuttgart Parinello's group and Cambridge Ali Alavi's group
JEEP - A free, easy to use first-principles electronic structure program.
Norm-Conserving Pseudopotential (NCPS) by K. Kobayashi
Pseudopotentlal Generator by J. L. Martins
CHARMM - CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular dynamics and mechanics.
Discover - Discover is a molecular simulation program for applications in computer assisted molecular design.
DL_POLY - DL_POLY is a general purpose serial and parallel molecular dynamics simulation package originally developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Molecular Simulation Group (MSG) at Daresbury Laboratory.
ParaDyn - ParaDyn is a parallel version of the popular serial EAM code for metals and metal alloys known as DYNAMO. DYNAMO was written by two of the EAM originators, Stephen Foiles and Murray Daw.
DYNAMO - DYNAMO is a library of Fortran 90 modules that has been designed for the simulation of molecular systems using molecular mechanical (MM) and hybrid quantum mechanical (QM)/MM potential energy functions.
MARVIN - MARVIN'S Program is an advanced computer code for performing static and dynamic modelling of surfaces and interfaces.
Netlib - Netlib is a collection of mathematical software, papers, and databases.
QSAR Server - Quantitative Structure-Activity Relationships Server at UNC Chapel Hill
DYNAMO - DYNAMO calculates structure factors from molecular dynamics data such as that from the program MXDORTO (K. Kawamura).
CECAM - European Centre for Atomic and Molecular Computations
Cambridge University, Department of Materials Science and Metallurgy
Cambridge University, Department of Physics, Cavendish Laboratory
Hirosaki University - Dept of Materials Science and Technology
Tohoku University, Institute for Advanced Materials Processing - IAMP (Sozai Kougaku Kenkyujo)
University College London, Dept. Physics and Astronomy, CONDENSED MATTER & MATERIALS PHYSICS
Masa Katagiri Home Page | NIMS Home Page | Scientific Links | Fun | Queen's University of Belfast | ASG | library | HENSA Archives | Yahoo! UK & Ireland | CODATA | Yinon Bentor's Periodic Table |
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Chemistry Software |
revised 2003/08/05