• Angular Momentum Coupling Coefficients Fortran 90 code by Paul Stevenson.
  • 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.
  • Computational Chemistry List: Fortran codes Archive of Fortran codes.
  • 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 static and dynamical investigations.
  • 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.
  • Dirac Fortran (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. Free for academic use.
  • 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.
  • FORTRAN Programs for the Simulation of Electrochemical Systems By John Newman.
  • 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, Quantum Monte Carlo, and Many-Body Perturbation Theory (GW, Bethe-Salpether).
  • General Atomic and Molecular Electronic Structure System (GAMESS) General ab-initio quantum chemistry package.
  • 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 use.
  • 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 potentials. Includes downloads, documentation, and examples.
  • MOLPRO Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
  • Natural Bond Orbital (NBO) Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]
  • 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. In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with.
  • 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 parameters, on the atomic sites. The program also produces stereoscopic pairs of illustrations which aid in the visualization of complex arrangements of atoms and their correlated thermal motion patterns.
  • Potential Energy Surfaces By N. Sathyamurthy.
  • Potential Energy Surfaces By the research group of Professor George Schatz.
  • Potential Energy Surfaces by David Cappelletti.
  • 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 Blochl for electronic structure calculations within the framework of density functional theory. By Natalie Holzwarth.
  • 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.
  • Quantum Mechanics in Chemistry Fortran code and documentation from the textbook by Jack Simons and Jeff Nichols.
  • Simple Hartree-Fock example By Paul Stevenson, in Fortran 90.
  • TINKER Molecular Modeling Package Complete and general package for molecular mechanics and dynamics, with some special features for biopolymers.
  • 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.
  • 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 band structure calculations. [Commercial]

Mali oglasi

Dragan 065/884-8890
Iskusni bravari rade hale, garaže, panelima leksanom, kao i kapije, ograde, natkrivanje terasa.

Green Smarthaus +381 65 477 5001
Najpovoljnije i najkvalitetnije montažne kuće u Srbiji, uvoz iz Austrije. Eksluzivni najprodavaniji modeli. Proverite sajt www.smarthaus.rs.

Nikolija +49 176 7884 4021
Minhen i okolina - tražim posao čuvanja deteta, ili dece. Imam jako dobro iskustvo, predana sam i pedantna. Za sve dodatne informacije, možete me kontaktirati. Molim, samo ozbiljne ponude.

Jasmina 060/184-9309
Potrebni preprodavci božićnih ježića od žita. Ručni rad, mali su, simpatični, cena je povoljna i postoji mogućnost pristojne zarade pred Novu godinu.

Edo +385 98 265 705
Selidbe i dostave u Evropsku uniju, i iz Evropske unije, vršim povoljno velikim kombijem.

SZR Limaks Beška +381 022 570 799
Proizvodnja i prodaja - kvarcne peći i kaloriferi. Kvarcne grejalice za brzo zagrevanje, sa i bez daske. www.limaks.co.rs

Inter CAFFE

40 korisnika prisutno: 3 registrovanih, 1 skrivenih i 36 senkica. Ulogovani: cesko, galeksic, niko650 (01:08)

Bolje te vidim kad sklopim oči - Milan Višnjić
Uto 16.12.2014 8:31, micha@Umetnost
Jedan od cudnijih snova
Pon 15.12.2014 15:58, jeka1983@Sanovnik forum
Iz moje svaštare
Pon 15.12.2014 12:48, micha@Umetnost
Sanjam stalno bivseg momka. Da li to ista znaci?
Sre 10.12.2014 7:59, danielarmd@Sanovnik forum
Muzicki kutak - pjesme za prijatelje
Sre 10.12.2014 0:11, apprivoiser@Umetnost
Poezija - najlepsi stihovi
Sub 06.12.2014 10:32, Wind@Umetnost
Filigranska kapija od stihova - Dejan Milenković
Sub 06.12.2014 1:28, tragalac@Umetnost
Recepti, jela od mesa - rostiljijada
Sub 06.12.2014 0:45, niko650@Životni stil

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