GPeriodic is a periodic table application for Linux. It allows you to browse through a periodic table of the elements and view detailed information on each of the elements on each of the elements. 118 elements are currently listed.
GRAMM (Global Range Molecular Matching) is a program for protein-protein and protein-ligand docking. To predict the structure of a complex, it requires only the atomic coordinates of the two molecules. The program performs an exhaustive 6-dimensional search through the relative translations and rotations of the molecules.
GRID is a computational procedure for determining energetically favourable binding sites on molecules of known structure. It may be used to study individual molecules such as drugs, molecular arrays such as membranes or crystals, and macromolecules such as proteins, nucleic acids, glycoproteins or polysaccharides.
GRINSP is a Monte Carlo code (FORTRAN) for the prediction of inorganic structures built up from defined polyhedra.
GROMACS is a versatile package for performing molecular dynamics. Some features of the software: standard MD simulations, energy minimizations, NMR refinement using NOE data, high performance due to well optimized code and smart algorithms, automatic topology generation from a building block library, flexible force field usage, non-equilibrium MD, many analysis and preprocessing tools.
GROMOS is a general-purpose MD computer simulation package for the study of biomolecular systems (simulation of arbitrary molecules in solution or crystalline state, energy minimisation and analysis of conformations).
GTK-Gamess is a frontend to GAMESS that allows users to queue up GAMESS calculations and run them sequentially.
GULP performs a variety of types of simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material. In particular GULP is designed to handle both molecular solids and ionic materials through the use of the shell model. One difference between GULP and other similar programs is that symmetry is used for solids to accelerate the calculations and to simplify the input.
The HKL Package is a suite of programs for the analysis of X-ray diffraction data collected from single crystals. It consists of three parts: XdisplayF for visualization of the diffraction pattern, Denzo for data reduction and integration, and Scalepack for merging and scaling of the intensities obtained by Denzo or other programs.
HONDOPLUS is a version of HONDO 99.6 with additional modules for evaluating Löwdin and CM2 partial atomic charges and for carrying out SM5.42R continuum solvation calculations by Hartree-Fock and hybrid DFT-Hartree-Fock methods.