DENEB is a powerful graphical user interface to many DFT calculation packages as SIESTA, VASP and QE. It is capable of managing hundreds of projects, each containing hundreds of simulations applied to different samples, every one containing thousands of atoms.
DINO is a realtime 3D visualization program for structural biology data. DINO aims to visualize all this structural data in a single program and to allow the user to explore relationships between the data.
Dirac (Direct Iterative Relativistic All-electron Calculations) uses FORTRAN (and a bit of C) code for relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian. It solves the the 4-component DHF equations by the SCF iterative procedure and provides tools for analysis of the converged wave function.
DIRDIF performs crystal structure determination by Patterson methods and direct methods applied to difference structure factors.
DisMol is a molecular viewer applet written in Java, which allows molecular structures to be viewed on the web.
DL Visualise provides a powerful interface for constructing and visualizing crystals, surfaces and molecules and their properties. It has interfaces to CRYSTAL, DX_EXCURV and GULP.
DL_MESO is a general purpose mesoscopic simulation package developed at Daresbury Laboratory as part of a collaborative computational project for the Computer Simulation of Condensed Phases (CCP5). DL_MESO can simulate condensed phases using the Lattice-Boltzmann Equation, Dissipative Particle Dynamics and Smoothed Particle Hydrodynamics.
DL_POLY is a package of subroutines, programs and data files, designed to facilitate MD simulations of macromolecules, polymers, ionic systems and solutions on a distributed memory parallel computer. This package is free for UK academics.
DMax Chemistry Assistant
DMax Chemistry Assistant automatically finds, formulates and shows scientific hypotheses that best match observations in a high-throughput screen. It also makes a statistical estimate of the confidence you can have in each hypothesis, and it can predict unmeasured values based on past measurements.
Dockres reads the log file of docking runs performed by Autodock and extracts the top scoring poses subject to various filters. The program also calculates distributions of various properties of the ligand set (e.g. molecular weight, number of hydrogen bond donors) and the distribution of docking sites as well as the distribution of docking free energies per target residue.