Dragon is an application for the calculation of molecular descriptors. These descriptors can be used to evaluate molecular structure-activity or structure-property relationships, as well as for similarity analysis and high-throughput screening of molecule databases
DRAWxtl reads a basic description of the crystal structure, and displays it using polyhedra, planes, lone-pair cones, spheres or ellipsoids, bonds, iso-surface Fouier contours and the unit-cell boundary. Image information can be exported as Virtual Reality Modeling Language (VRML), and in a format suitable for the Persistence of Vision Ray Tracer (POV-RAY).
EasyChem is a program designed to draw chemical structures, written under Linux and using Gtk+. Its main features are ease of drawing ornaments (non-bonding electron pairs, etc.) and EPS exporting with LaTeX fonts.
Ecce (the Extensible Computational Chemistry Environment) provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies.
EChem++ is designed to be used for the modeling and simulation of (electro)chemical reaction kinetics as well as transport processes. Hardware control of experiments and data analysis are future aspects of the project.
Eden (short for Electron DENsity) implements the 'holographic' method of recovering the electron density in a crystal. The most unconventional feature of the holographic method is that it is a real-space method: it searches for a distribution of electrons in the unit cell that meets all the known constraints on the molecules themselves, while giving rise to the observed diffraction pattern.
EGO is a parallel program for molecular dynamics simulations of biomolecules. The program computes molecular dynamics trajectories. It uses a multiple time step algorithm combined with a structure adapted fast multipole method for the description of long range electrostatics. The method has been demonstrated to scale linearly with the number of atoms in the range of about 40,000 atoms.
eHiTS (Electronic High Throughput Screening) is a program for flexible docking of ligands to proteins. It is fast, fully automated, and comprehensively covers the searc space.
Ergo is a quantum chemistry program for large-scale self-consistent field calculations. It performs electronic structure calculations using Hartree-Fock and Kohn-Sham density functional theory using Gaussian basis sets. Linear scaling techniques are employed such as fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening.
ERKALE is a quantum chemistry program used to solve the electronic structure of atoms, molecules and molecular clusters. The main use of ERKALE is the computation of x-ray properties, such as ground-state electron momentum densities and Compton profiles, and core (x-ray absorption and x-ray Raman scattering) and valence electron excitation spectra of atoms and molecules.