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Chemistry (28)
See Also:
- Top/Computers/Programming/Languages/Fortran/Source Code/Physics
- Top/Science/Chemistry/Computational
- Top/Science/Chemistry/Software
Sites:
» Angular Momentum Coupling Coefficients 
Fortran 90 code by Paul Stevenson.
http://personal.ph.surrey.ac.uk/~phs3ps/anglib.f90
Fortran 90 code by Paul Stevenson.
http://personal.ph.surrey.ac.uk/~phs3ps/anglib.f90
» Assisted Model Building with Energy Refinement (AMBER)
Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
http://amber.scripps.edu/
Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agreement.
http://amber.scripps.edu/
» Combustion Simulation
Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.
http://www.chem.leeds.ac.uk/Combustion/Combustion.html
Links to MECHMOD, software aid to the development of reaction mechanisms, and KINAL/KINALC, programs for the simulation and analysis of general mass action kinetics reaction mechanisms.
http://www.chem.leeds.ac.uk/Combustion/Combustion.html
» Computational Chemistry List: Fortran codes
Archive of Fortran codes.
http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml
Archive of Fortran codes.
http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml
» Dalton Quantum Chemistry Program
Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for sta
http://www.kjemi.uio.no/software/dalton/dalton.html
Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for sta
http://www.kjemi.uio.no/software/dalton/dalton.html
» DelPhi
Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution. Includes documentation, examples, and references. Source code may be requested via a form.
http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Software:DelPhi
Computes numerical solutions to the Poisson-Boltzmann equation (both linear and nonlinear form) for molecules of arbitrary shape and charge distribution. Includes documentation, examples, and references. Source code may be requested via a form.
http://wiki.c2b2.columbia.edu/honiglab_public/index.php/Software:DelPhi
» Dirac
Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
http://dirac.chem.sdu.dk/
Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
http://dirac.chem.sdu.dk/
» FORTRAN Programs for the Simulation of Electrochemical Systems
By John Newman.
http://www.cchem.berkeley.edu/jsngrp/fortran.html
By John Newman.
http://www.cchem.berkeley.edu/jsngrp/fortran.html
» FSatom
Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Quant
http://www.tddft.org/fsatom/programs.php
Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Molecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Functional Pseudopotential/Pseudoprojector generators, Quant
http://www.tddft.org/fsatom/programs.php
» Fast Newton-Raphson Torsion Angle Minimizer (FANTOM)
Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.
http://bose.utmb.edu/fantom/fm_home.html
Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihedral angle constraints obtained typically from NMR experiments. Free for academics.
http://bose.utmb.edu/fantom/fm_home.html
» General Atomic and Molecular Electronic Structure System (GAMESS)
General ab-initio quantum chemistry package.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
General ab-initio quantum chemistry package.
http://www.msg.ameslab.gov/GAMESS/GAMESS.html
» Graphatom
Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefunctions are calculated numerically. Designed for student
http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom using density functional theory. For a specified atomic configuration, the optimal electronic wavefunctions are calculated numerically. Designed for student
http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html
» MDynaMix
Open source, general purpose molecular dynamics code, written in Fortran 77, for simulating mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles, and torsion angle
http://www.fos.su.se/~sasha/mdynamix/
Open source, general purpose molecular dynamics code, written in Fortran 77, for simulating mixtures of either rigid or flexible molecules, interacting by a force field consisting of Lennard-Jones, electrostatic, covalent bonds, angles, and torsion angle
http://www.fos.su.se/~sasha/mdynamix/
» MOLPRO
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
http://www.molpro.net/
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
http://www.molpro.net/
» NWChem
Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations.
http://www.emsl.pnl.gov/docs/nwchem/
Computes the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations.
http://www.emsl.pnl.gov/docs/nwchem/
» Natural Bond Orbital (NBO)
Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
http://www.chem.wisc.edu/~nbo5/
Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
http://www.chem.wisc.edu/~nbo5/
» Oak Ridge Thermal Ellipsoid Plot (ORTEP)
Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor
http://www.ornl.gov/sci/ortep/ortep.html
Fortran 77 program for drawing crystal structure illustrations. Ball-and-stick type illustrations of a quality suitable for publication are produced with either spheres or thermal-motion probability ellipsoids, derived from anisotropic temperature factor
http://www.ornl.gov/sci/ortep/ortep.html
» Potential Energy Surfaces
By the research group of Professor George Schatz.
http://www.theory.northwestern.edu/schatz/codes/codes.html
By the research group of Professor George Schatz.
http://www.theory.northwestern.edu/schatz/codes/codes.html
» Projector Augmented Wave (PAW)
The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed by
http://www.wfu.edu/~natalie/papers/pwpaw/man.html
The program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a plane wave implementation of the PAW method developed by
http://www.wfu.edu/~natalie/papers/pwpaw/man.html
» Quantum Chemistry
Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
http://www.deakin.edu.au/~lim/programs.html
Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, Huckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasiclassical trajectory simulation.
http://www.deakin.edu.au/~lim/programs.html
» Quantum Mechanics in Chemistry
Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
http://www.csm.ornl.gov/comp_chemistry/ChemText.html
Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
http://www.csm.ornl.gov/comp_chemistry/ChemText.html
» Simple Hartree-Fock example
By Paul Stevenson, in Fortran 90.
http://personal.ph.surrey.ac.uk/~phs3ps/simple-hf.html
By Paul Stevenson, in Fortran 90.
http://personal.ph.surrey.ac.uk/~phs3ps/simple-hf.html
» TINKER Molecular Modeling Package
Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
http://dasher.wustl.edu/tinker/
Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
http://dasher.wustl.edu/tinker/
» Tonto
Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" files used to generate them are provided. Foo is an object-oriented language created by the authors of the package.
http://www.theochem.uwa.edu.au/tonto/
Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" files used to generate them are provided. Foo is an object-oriented language created by the authors of the package.
http://www.theochem.uwa.edu.au/tonto/
» WIEN 2k
Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for ba
http://www.wien2k.at/
Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, among the most accurate schemes for ba
http://www.wien2k.at/
» WavePacket
Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
http://page.mi.fu-berlin.de/~burkhard/WavePacket/
Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.
http://page.mi.fu-berlin.de/~burkhard/WavePacket/
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Last Updated: 2007-01-02 19:57:54
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