Egocentric Molecules

The EJS Molecular Dynamics Demonstration model is constructed using the Lennard-Jones potential truncated at a distance of 3 molecular diameters. The motion of the molecules is governed by Newton's laws, approximated using the Verlet algorithm with the indicated Time step. For sufficiently small...


Platforms: Mac

The Isotope Pattern Calculator calculates and displays the isotopic distribution and exact masses for peptides and other molecules. Users are given extensive control over the operation with options such as chemical modifications and instrument resolution. Results are displayed either on a plot or...


Platforms: Mac

The EJS Molecular Dynamics model is constructed using the Lennard-Jones potential truncated at a distance of 3 molecular diameters. The motion of the molecules is governed by Newton's laws, approximated using the Verlet algorithm with the indicated time step. For sufficiently small time steps dt,...


Platforms: Mac

The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package's current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and...


Platforms: Mac

The EJS Kac Model simulates the relaxation of a gas to equilibrium by randomly selecting and then colliding gas molecules but without keeping track of the molecules' positions. As long as the collisions are consistent with spatial isotropy, the Boltzmann speed distribution will emerge. You can...


Platforms: Mac

This is a GTK/OpenGL based program for displaying isolated molecules, periodic systems, and crystalline habits. It also acts as a GUI to packages such as GAMESS, GULP, and POVRay to provide energy minimizations and publication quality rendering.


Platforms: *nix