The official name of the program is MDRANGE. However, in the actual program files the shorter, more convenient name mdh (abbreviated from Molecular Dynamics High-energy) is used. B
The aim of the MaterialsGrid project is to create a pilot dynamic database of materials properties (such as elastic stiffness, dielectric constants, optical properties, heat capaci
The group, based at the Chemistry Department of Harvard University, is the home for LHASA synthesis design, DEREK toxicology prediction, and LCOLI combinatorial library design soft
3D Periodic Table of Radii: a depiction of radii of elements and their ions as a Chime www page.
Structure Database: for Common Ions, Molecules, Complexes and Metall
HyperChem is a sophisticated molecular modeling program that is known for its quality, flexibility, and ease of use. HyperChem unites 3-D visualization and animation with quantum c
Here you will find links to some images and animations that illustrate the hydrogenlike atomic orbitals. These animated orbitals are the angular part of the wave functions for the
GROMOS is a general-purpose molecular dynamics computer simulation package for the study of biomolecular systems. Its purpose is threefold: a. Simulation of arbitrary molecules in
The group's work focuses on the application of theory, computer models, and informatics to noncovalent binding and molecular recognition. They are particularly interested in develo
/GAMESS/GAMESS.html
GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energ
the lists of available softwares are as following.
1. Single Crystal Diffraction Software: Complete Single Crystal Software Suites including validation options; WinGX Sing
EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers. Supported parallel machines include the Hitachi SR8000, CRAY-T3E, IBM-SP2
The website provides some tutorial modules for download Queen Mary, University of London. There is free access to materials, incuding: Surface Chemistry Simulations, Introduction t
DockVision is a revolutionary new docking package created by scientists for scientists. By including Monte Carlo, Genetic Algorithm, and database screening docking algorithms in on
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
The Collaborative Computational Projects (CCPs), assist universities in developing, maintaining and distributing computer programs and promoting the best computational methods. The
CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a program for macromolecular dynamics and mechanics. It performs standard molecular dynamics in many different ensembles (
The CPMD code, distributed free of charge to non-profit organizations, is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-ini
The calculator, Calculation of molecular physicochemical properties, is one of Free Molinspiration property calculation service, up since January 2002. It's calculation is relevant
The B O S S program performs (a) Monte Carlo (MC) statistical mechanics simulations for solutes in a periodic solvent box, in a solvent cluster, or in a dielectric continuum includ
