| Assisted Model Building with Energy Refinement (AMBER) |
| The Amber Molecular Dynamics Package |
| http://amber.scripps.edu/ |
| Package of molecular simulation programs in Fortran 77 and C, distributed subject to a licensing agr eement. |
| Amber is a package of programs for
molecular dynamics simulations of proteins and nucleic acids |
| molecular dynamics,proteins,nucleic
acids,biomolecular simulation,Peter Kollman,David Case |
| information, version, program, ambertools, molecular, package, simulations, programs, manual, analys is, fields, sander, reflector, running, timings, provided, energy, includes, reflector, benchmark, d ynamics, available, cheatham, solvent, developed, trajectories, search, molecules, boltzmann, univer sity, distributed, contains, calculations, poisson, download, developers, walker, archive, software, please, brozell, format, darden, source, simulation, please, credit, protein, support, ambermd, sim merling |
scripps.edu - rank der domain 78847 (29812 in US)
|
|
| zum Seitenanfang ↑ |
| Computational Chemistry List: Fortran codes |
| FORTRAN |
| http://www.ccl.net/cca/software/SOURCES/FORTRAN/index.shtml |
| Archive of Fortran codes. |
| FORTRAN. Computational Chemistry List.
Resource for Computational Chemists.
Discussions on chemistry software, data, conferences, jobs, quantum chemistry,
molecular mechanics, molecular dynamics, QSAR , molecular graphics,
molecular modeling, and associated archives |
| |
| fortran, chelpg, internal, sources, surface, morass2, molecular, normal, mobosol, moplot, mopac6, mo lden, mopac7, cartesian, unimol, uncmin, library, simplex, solvate, string, sterimol, moplot2, mindt ool, mindtoolold, molviz, columbus, hingefind, laikov, lebedev, fitest, freeread, tildesley, gar2ped , drawcrys, function, conpuc, coordinates, version, modified, accessed, description, modified, sourc es, software, parameters, verloop |
ccl.net - rank der domain 434969 (155542 in US)
|
|
| zum Seitenanfang ↑ |
| Dalton Quantum Chemistry Program |
| Dalton Quantum Chemistry Program |
| http://www.kjemi.uio.no/software/dalton/dalton.html |
| Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the prog ram are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studi es of molecular potential energy surfaces, both for static and dynamical investigations. |
| |
| |
| dalton, program, mailing, authors, postprocessing, support, obtain, capabilities, chemistry, quantum , missing, features, online, download, manual |
uio.no - rank der domain 11361 (23 in NO)
|
|
| zum Seitenanfang ↑ |
| Computers/Programming/Languages/Fortran/Source_Code/Chemistry |
|
|
| Computers/Programming/Languages/Fortran/Source_Code/Chemistry |
| zum Seitenanfang ↑ |
| General Atomic and Molecular Electronic Structure System (GAMESS) |
| Gordon Group/GAMESS Homepage |
| http://www.msg.ameslab.gov/GAMESS/GAMESS.html |
| General ab-initio quantum chemistry package. |
| |
| |
| gamess, gordon, gamess, platforms, please, desktop, groups, google, manager, available, gamessq, blo gspot, jensen, research, history, version, simple, search, molecularmodelingbasics, especially, inde pendent, webmaster, instead, contact, webmaster, sendowner, problems, google, groups, discussion, pr ograms, desktops, exists, encounter, windows, general, avogadro, graphics, macmolplot, atomic, gener al, system, structure, molecular, electronic, tutorials, members, urchintracker, classical, 1163540, homepage |
ameslab.gov - rank der domain 471000 (198309 in US)
|
|
| zum Seitenanfang ↑ |
| Quantum Chemistry |
| Disclaimer - Individuals' websites |
| http://www.deakin.edu.au/~lim/programs.html |
| Codes by Kieran Lim for chemical dynamics, a vibrationally adiabatic impulsive dissociation model, H uckel orbital theory, calculation of gas-kinetic collision rate coefficients, and Monte Carlo quasic lassical trajectory simulation. |
| |
| |
| deakin, university, disclaimer, contents, deakin, isdeakin, individuals, websites, docurl, button, c ontent, expressed, display, author, opinions, webpage, requested, ugetcookie, height, clearer, templ ate, urchintracker, 00113b, provider, ugifpath, represent, opinion, liability, necessarily, assumes, solely, checksegment, isdeakin, cricos, tracking, utmsetvar, opinions, responsibility, continue, re turn, proceed, options, please, return, copyright, feedback, glossary, privacy, accessibility, discl aimer, warrant |
deakin.edu.au - rank der domain 43846 (266 in AU)
|
|
| zum Seitenanfang ↑ |
| TINKER Molecular Modeling Package |
| TINKER Molecular Modeling Package |
| http://dasher.wustl.edu/tinker/ |
| Complete and general package for molecular mechanics and dynamics, with some special features for bi opolymers. |
| |
| |
| tinker, package, distribution, download, molecular, amoeba, executables, polarizable, version, relea se, available, should, parameter, windows, standard, features, national, methods, provided, source, directory, calculations, development, dynamics, multipole, source, including, releases, several, mol ecular, fortran, versions, ponder, distribution, current, university, variety, executables, paramete rs, better, potential, course, additions, updated, earlier, visualization, recent, please, providing , graphical, programs |
wustl.edu - rank der domain 14023 (5237 in US)
|
|
| zum Seitenanfang ↑ |
| MOLPRO |
| Molpro quantum chemistry package |
| http://www.molpro.net/ |
| Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintain ed by H.-J. Werner and P. J. Knowles. |
| |
| |
| molpro, chemistry, quantum, molpro, version, molecular, correlation, accurate, methods, calculations , package, initio, electron, programs, recently, developed, cluster, through, extensive, treatment, problem, multiconfiguration, reference, associated, coupled, computations, computational, features, details, released, august, licence, information, browse, manual, reduce, increase, significantly, di rect, molecules, larger, performed, integral, containing, visitors, return, licensees, introduction, licensing, licence, machines |
| (SLD : molpro.net) |
|
| zum Seitenanfang ↑ |
| Combustion Simulation |
| Combustion |
| 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. |
| |
| |
| development, laboratory, dainton, school, energy, department, chemistry, university, reports, result s, combustion, mechanism, chemical, carried, software, kinetic |
| (SLD : ac.uk) |
|
| zum Seitenanfang ↑ |
| Computers/Programming/Languages/Fortran/Source_Code/Chemistry |
|
|
| Computers/Programming/Languages/Fortran/Source_Code/Chemistry |
| zum Seitenanfang ↑ |
| WavePacket |
| Numerical Simulation of Quantum Dynamics |
| http://page.mi.fu-berlin.de/~burkhard/WavePacket/ |
| Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-cla ssical wavepacket propagation. |
| |
| |
| dynamics, wavepacket, adiabatic, quantum, quantum, fields, examples, potential, animation, external, figure, simulation, systems, electronic, approximation, molecular, available, simulations, program, package, capabilities, intersections, mechanics, conical, animated, energy, picture, simulation, ch emical, provides, numerical, graphics, illustrate, dynamics, surfaces, especially, experiments, wave packet, within, interaction, coupled, dependent, timescales, pulses, chemistry, physics, existing, i ndispensible, interpreting, governed, future |
fu-berlin.de - rank der domain 9564 (458 in DE)
|
|
| zum Seitenanfang ↑ |
| FSatom |
| FSatom Project |
| http://www.tddft.org/fsatom/programs.php |
| Links to free software, primarily Fortran, for atomic scale simulations, including the topics of Mol ecular Dynamics/Force Fields, Tight binding, Quantum Chemistry: Hartree Fock/MP/CC/CI, Density Funct ional Pseudopotential/Pseudoprojector generators, Quantum Monte Carlo, and Many-Body Perturbation Th eory (GW, Bethe-Salpether). |
| |
| |
| programs, available, licence, topics, description, correctly, quantum, source, programs, database, r equest, project, problems, browser, before, update, please, mikami, warning, performed, versions, ne tscape, browsers, contacting, molecular, pseudoprojector, generators, perturbation, theory, miscella neous, salpether, pseudopotential, functional, binding, fields, dynamics, fsatom, chemistry, density , hartree, gathering, nowadays, simulations, present, manifest, reasons, different, accessed, corres ponding, entered, proprietary |
| (SLD : tddft.org) |
|
| zum Seitenanfang ↑ |
| Tonto |
| |
| http://www.theochem.uwa.edu.au/tonto/ |
| Free package for doing theoretical chemistry calculations. Fortran 95 source files and the "foo" fil es used to generate them are provided. Foo is an object-oriented language created by the authors of the package. |
| |
| |
| |
uwa.edu.au - rank der domain 30054 (178 in AU)
|
|
| zum Seitenanfang ↑ |
| Natural Bond Orbital (NBO) |
| Natural Bond Orbital NBO 5 Home |
| 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] |
| |
| |
| natural, orbital, nboview, program, manual, landis, weinhold, information, systems, structure, order ing, editors, glendening, chemistry, theoretical, behalf, institute, reserved, rights, system, copyr ight, electronic, regents, wisconsin, university, output, features, bugfixes, updates, gaussian, wel come, homepage, available, feedback, sample, keywords, references, bibliography, graphics, auxiliary , orbitals, tutorials, affiliated |
wisc.edu - rank der domain 3693 (1399 in US)
|
|
| zum Seitenanfang ↑ |
| WIEN 2k |
| WIEN 2k |
| http://www.wien2k.at/ |
| Fortran 90 code to perform electronic structure calculations of solids using density functional theo ry (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbit als (lo) method, among the most accurate schemes for band structure calculations. [Commercial] |
| |
| |
| wien2k, workshop, vienna, schwarz, calculations, together, features, solids, package, structure, mat erials, papers, university, institut, announce, features, fourth, joined, singapore, dftem2006, conf erence, birthday, karlheinz, celebrated, nantes, lively, discussions, mailinglist, interest, continu ous, opportunity, particular, cooperation, largely, responsible, success, acknowledge, contributed, international, california, organized, international, rouxel, france, conference, follow, tuwien, reg istration, details, advanced, modelling |
| (SLD : wien2k.at) |
|
| zum Seitenanfang ↑ |
| Graphatom |
| |
| http://www.wfu.edu/~natalie/s04phy345/graphatominfo.html |
| Fortran 90 program by Natalie Holzwarth to calculate the electronic energy and density for an atom u sing density functional theory. For a specified atomic configuration, the optimal electronic wavefun ctions are calculated numerically. Designed for student use. |
| |
| |
| command, wavefunctions, density, function, containing, electron, potential, electronic, should, ener gy, screen, plotwfn1, ploted, wavefunction, records, printed, summary, viewed, plotwfn2, access, thu rsday, modfied, plotwfn0, sample, search, directory, calendar, contents, source, program, denotes, s ymbol, number, complete, sample, numerically, atomic, specified, functional, configuration, optimal, calculated, wavefuncitions, theory, calculates, graphatom, plotdensity, energies, example, director y, chosen |
wfu.edu - rank der domain 23139 (8470 in US)
|
|
| zum Seitenanfang ↑ |
| Projector Augmented Wave (PAW) |
| |
| http://www.wfu.edu/~natalie/papers/pwpaw/man.html |
| The program atompaw generates projector and basis functions which are needed for performing electron ic structure calculations based on the projector augmented wave (PAW) method. The pwpaw code is a pl ane wave implementation of the PAW method developed by Blochl for electronic structure calculations within the framework of density functional theory. By Natalie Holzwarth. |
| |
| |
| atompaw, program, abinit, functions, version, electronic, implementation, structure, argument, proje ctor, available, periodic, manuscript, calculations, changes, elements, outputs, versions, output, o ptions, updated, functional, projector, example, within, generated, consistent, augmented, implement ations, optionally, method, torrent, valence, physics, holzwarth, number, unofficial, comments, gene ral, discussed, scripts, analyze, gnuplot, simple, atompaw2abinit, archive, manual, francois, websit e, jollet, official |
wfu.edu - rank der domain 23139 (8470 in US)
|
|
| zum Seitenanfang ↑ |
| Dirac |
| Dirac Program Package Homepage |
| http://dirac.chem.sdu.dk/ |
| Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Ham iltonian. Free for academic use. |
| |
| |
| manual, package, program, homepage, redirecting |
sdu.dk - rank der domain 104338 (248 in DK)
|
|
| zum Seitenanfang ↑ |
| Oak Ridge Thermal Ellipsoid Plot (ORTEP) |
| ORTEP-III |
| 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 e llipsoids, derived from anisotropic temperature factor parameters, on the atomic sites. The program also produces stereoscopic pairs of illustrations which aid in the visualization of complex arrangem ents of atoms and their correlated thermal motion patterns. |
| |
| |
| laboratory, national, mirror, johnson, carroll, burnett, michael, questions, preprints, problems, su ggestions, presentations, comments, recipient, revised, links2gokey, resource, software, chemistry, australian, latest, available, documentation, online, ellipsoid, thermal, program, crystal, version, illustrations, structure, manual, fortran, programs, helper, disclaimers, crystallographic, notice, sponsorship, citing, cubane, compiled, source, detailed, examples, example, topology |
ornl.gov - rank der domain 49084 (18574 in US)
|
|
| zum Seitenanfang ↑ |
| Potential Energy Surfaces |
| Potential Energy Surfaces |
| http://home.iitk.ac.in/~nsath/potentials.html |
| By N. Sathyamurthy. |
| |
| |
| surfaces, potential, energy |
| (SLD : ac.in) |
|
| zum Seitenanfang ↑ |
| Quantum Mechanics in Chemistry |
| CSM: Computational Chemical Sciences |
| http://www.csm.ornl.gov/comp_chemistry/ChemText.html |
| Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols. |
| The Computational Chemical Sciences group develops computational methods
and capabilities to advanc e understanding of complex chemical systems and predict their behavior. |
| chemistry, computational, ORNL, Oak Ridge National Laboratory |
| hamilton, output, chemistry, makefile, quantum, integral, chemical, readme, matxmat, utmatu, mocoefs , mechanics, chemistry, quantum, modern, fenergy, volume, interested, professionals, downloads, indi vidual, qmicbase, readers, limits, source, readme, chemtext, updated, friday, webmaster, basislib, d irectorate, executables, examples, chapter, disclaimer, computers, search, physics, provide, example s, concentrate, single, unlike, similar, applications, provides, chemist, topics, unique, focuses |
ornl.gov - rank der domain 49084 (18574 in US)
|
|
| zum Seitenanfang ↑ |
| NWChem |
| EMSL: Capabilities: Molecular Science Computing: NWChem |
| http://www.emsl.pnl.gov/docs/nwchem/ |
| Computes the properties of molecular and periodic systems using standard quantum mechanical descript ions of the electronic wavefunction or density. In addition, NWChem has the capability to perform cl assical molecular dynamics and free energy simulations. In order to obtain NWChem, you must be a per manent faculty or staff member of the facility or institution you are associated with. |
| |
| |
| nwchem, available, capabilities, developed, addition, chemistry, science, computing, development, pr ocessors, shared, import, release, meeting, molecular, software, parallel, platforms, cluster, envir onmental, capabilities, scientific, coupled, performance, latest, functional, theory, sciences, modu le, dynamics, density, manual, available, bluegene, supported, scalability, thousands, hundreds, eff ectively, essential, research, architectures, molecular, strategy, capability, improvements, singles , doubles, solution, element, improved |
pnl.gov - rank der domain 140963 (54973 in US)
|
|
| zum Seitenanfang ↑ |
| Potential Energy Surfaces |
| DataBase of Potential Energy Surfaces |
| http://leo.tech.ing.unipg.it/PES/ |
| by David Cappelletti. |
| |
| |
| fortran, energy, subroutine, subroutines, potential, benzene, potential, energy, surfaces, surfaces, nitrogen, pirani, intermolecular, oxygen, pairwise, pairwise, additive, molecular, additive, molecu lar, representation, cappelletti, download, transfer, charge, dynamics, structure, complex, perugia, potc6h6he, potc6h6ar, spherical, pesxech4, harmonics, expansion, pesc6h6he, peskrch4, pesarch4, met hane, peshech4, pesnech4, pesc6h6ne, pesc6h6ar, potc6h6xe, potc6h6kr, maintained, pesc6h6kr, pesc6h6 xe, systems, potc6h6ne, spectral |
unipg.it - rank der domain 101748 (1566 in IT)
|
|
| zum Seitenanfang ↑ |
| FORTRAN Programs for the Simulation of Electrochemical Systems |
| Fortran Programs |
| http://www.cchem.berkeley.edu/jsngrp/fortran.html |
| By John Newman. |
| |
| |
| program, version, dualfoil, dualfoil5, cutoff, potential, impedance, updated, battery, simulation, l ithium, fortran, prompt, compiler, version, charge, improved, manual, removed, changes, variables, p rograms, compilers, output, section, general, called, corrected, following, folder, global, visual, serves, potentials, windows, dualfoil, newman, programs, discharge, fortran, directory, typing, nick el, instruction, filename, unaltered, hydride, newman, manual, should, berkeley |
berkeley.edu - rank der domain 1915 (777 in US)
|
|
| zum Seitenanfang ↑ |
| Fast Newton-Raphson Torsion Angle Minimizer (FANTOM) |
| FANTOM |
| http://bose.utmb.edu/fantom/fm_home.html |
| Calculates low-energy conformations of polypeptides and proteins, compatible with distance and dihed ral angle constraints obtained typically from NMR experiments. Free for academics. |
| |
| |
| chapter, fantom, energy, program, conformations, oezguen, proteins, included, fraczkiewicz, kizhake, routine, getarea, robert, foundation, commands, biology, dihedral, manual, introduction, berthold, freyberg, mumenthaler, christian, installing, contents, examples, illustrative, output, thomas, mess ages, references, authors, department, center, structural, molecular, software, chemistry, links2go, resource, biophysics, computational, updated, january, maintained, created, research, 96er62267, su pported, national, science |
utmb.edu - rank der domain 106764 (40177 in US)
|
|
| zum Seitenanfang ↑ |
| Angular Momentum Coupling Coefficients |
| |
| http://personal.ph.surrey.ac.uk/~phs3ps/anglib.f90 |
| Fortran 90 code by Paul Stevenson. |
| |
| |
| factor, integer, arguments, return, license, function, public, lesser, general, library, coupling, m omentum, angular, anglib, implicit, coefficients, coefficient, stevenson, foundation, software, vers ion, argument, symbol, gordan, clebsch, calculated, binomial, consistency, reasonably, calculate, in tent, outfactors, sumterm, calculates, checks, validity, wigner, module, useful, distributed, option , without, warranty, merchantability, fitness, implied, warranty, without, software, fortran, copyri ght |
| (SLD : ac.uk) |
|
| zum Seitenanfang ↑ |
| Potential Energy Surfaces |
| Available fortran and C codes |
| http://www.theory.northwestern.edu/schatz/codes/codes.html |
| By the research group of Professor George Schatz. |
| |
| |
| energy, fortran, potential, surface, available, schatz, comments, george, schatz, northwestern, upda ted, surfaces, research, fortran, available, foundation, science, national, support, public, develop ed |
northwestern.edu - rank der domain 6605 (2431 in US)
|
|
| zum Seitenanfang ↑ |
| Simple Hartree-Fock example |
| Simple HF example |
| http://personal.ph.surrey.ac.uk/~phs3ps/simple-hf.html |
| By Paul Stevenson, in Fortran 90. |
| |
| |
| parameter, npoints, wavefunction, dimension, density, integer, simple, program, potential, initializ e, maxiter, fourpi, single, particle, speold, stevenson, hartree, points, calculate, workspace, spec ial, origin, vector, normalize, function, gaussian, kinetic, energies, iteration, surrey, phs3ps, si mple, example, questions, nuclear, simplehf, implicit, storage, damping, 56637061432 |
| (SLD : ac.uk) |
|
| zum Seitenanfang ↑ |
| DelPhi |
| Software:DelPhi - Honiglab_public |
| 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 referenc es. Source code may be requested via a form. |
| |
| Software:DelPhi |
| delphi, software, public, honiglab, different, columbia, version, lattice, boltzmann, poisson, solut ions, developed, retrieved, personal, honiglab, 9904841, national, flash62, questions, delphi, suppo rted, foundation, science, funding, modified, printable, december, accessed, search, related, window , ismsie55, account, fixalpha, navigation, publications, contact, members, create, parameter, estima ted, relaxation, current, accurate, dependent, energy, calculation, electrostatic, distribution, equ ation, finite |
columbia.edu - rank der domain 3642 (1390 in US)
|
|
| zum Seitenanfang ↑ |
| MDynaMix |
| MDynaMix Homepage |
| 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, el ectrostatic, covalent bonds, angles, and torsion angle potentials. Includes downloads, documentation , and examples. |
| |
| |
| homepage, mdynamix |
su.se - rank der domain 23767 (108 in SE)
|
|
| zum Seitenanfang ↑ |
|
