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GDIS: a visualization program for molecular and periodic systems
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Sean Fleming
Published/Copyright:
September 25, 2009
Abstract
GDIS is a freely available chemical visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature of the package is the mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful tool set for computing surface and interfacial properties and predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces, and analyzing dynamics trajectories. Further, the program may be used as a graphical interface to simplify the construction of input files for the command line codes: GULP, GAMESS(US), and SIESTA.
:
Published Online: 2009-9-25
Published in Print: 2005-5-1
© by Oldenbourg Wissenschaftsverlag, München
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Articles in the same Issue
- Editorial
- Chemical bonding in crystals: new directions
- First-principle studies of the lattice dynamics of crystals, and related properties
- Electronic structure and magnetic properties of solids
- Simulation of structural phase transitions by metadynamics
- Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
- First-principle study of materials involved in incommensurate transitions
- Crystallography of selected high pressure elemental solids
- Ab initio theory of planetary materials
- CPMD: Car-Parrinello molecular dynamics
- GULP: Capabilities and prospects
- Program LMTART for electronic structure calculations
- A brief introduction to the ABINIT software package
- The DL_POLY molecular dynamics package
- First principles methods using CASTEP
- CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
- First-principles codes for computational crystallography in the Quantum-ESPRESSO package
- GDIS: a visualization program for molecular and periodic systems
- STM3: a chemistry visualization platform
