Scientific Programs and LinksIf you have more information, please send me mail. Email: KATAGIRI.Masahiko@nims.go.jp
Turbomole - TURBOMOLE is a program package for ab initio electronic structure calculations - mainly on the SCF level of theory - which is especially designed to be used on workstation computers. It has already been applied to molecules containing more than 100 atoms.
ACRES - Adaptive Coordinate Real-space Electronic Structure code: ACRES is a density-functional theory (DFT) code designed to perform total energy calculations for atoms, molecules, bulk solids and surfaces on parallel computers such as CM-5, IBM SP2 and ORIGIN 2000. These calculations are performed in real space on a grid that is adapted to spatially inhomogeneous cutoff (or resolution) requirements of a given system. Sparsity of the DFT Kohn-Sham hamiltonian in real space and load balancing resulting from the adaptive mesh make ACRES an excellent technique for use on parallel computers. It can be used to perform all-electron calculations for the above systems, though most practical applications to crystalline solids involve using pseudopotentials to represent the interaction between nuclei and electrons. ACRES also computes Hellman-Feynman forces acting on atoms allowing relaxation of structures.
CASTEP - CASTEP is an ab initio code for the solution of the electronic ground state of periodic systems with the wavefunctions expanded in a PW basis using a technique based on density functional theory. The CETEP code is similar to CASTEP but designed to run on massively parallel supercomputers. This latter code was developed as part of the UKCP collaboration.
TB-LMTO -The development of this program has been managed by Ole Krogh Andersen; the first version was constructed mostly by Mark van Schilfgaarde Schilfgaarde during 1987-88. Over the years the following people (in alphabetic order) have written, corrected or made additions to the program: Vladimir Antonov (e-mail address in Ukraine is firstname.lastname@example.org), Peter Braun, Armin Burkhardt, Volker Eyert, Ove Jepsen, Georges Krier, Toni A. Paxton, Andrei Postnikov, and Andreas Savin.
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.
Viewmol - Viewmol is a graphical front end for computational chemistry programs. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.
DYNAMO - DYNAMO calculates structure factors from molecular dynamics data such as that from the program MXDORTO (K. Kawamura).
MERLIN-3.0, A multidimensional optimization environment. - MERLIN provides a programmable environment that makes the whole process of minimizing multidimensional function with bound constraints, flexible and efficient. Ten algorithms and a strategy are implemented. Two of them use only function values, while the rest use gradient information as well. One algorithm is specific for functions that can be cast in a sum of squares form. (CPC ADHQ)
The MERLIN control language for strategic optimization. - This special purpose language is built to allow the user to devise successful and efficient strategies based on diverse algorithmic approaches, in a systematic and orderly manner, using the MERLIN optimization environment. (CPC ADHR)
American Institute of Physics - Tables of Contents (and abstracts for some journals) are available for browsing by all users. Downloading of full-text articles requires a subscription to the publication. Document delivery services are available to non-subscribers.
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