Tehdyt toimenpiteet
Chemistry Program list
Supported chemistry related applications.
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Quantum chemistry (ab initio, DFT, ...) |
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Molecular dynamics (classical potentials) |
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Periodic systems (solids, liquids, surfaces) |
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Sketcher / Builder |
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Tool (conversion, visualisation, analysis) |
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ADF - Density
functional program for quantum chemistry. |
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Amber - Molecular dynamics and a collection of related tools. | |
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Babel - File format converter. |
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BAND - A density functional band-structure program. |
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Corina - A program to generate 3D structures. |
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CHARMm - Force field based molecular modeling program for biological macromolecules. |
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Discovery Studio - Modeling environment for molecular and drug design studies. |
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DMol3 - Density functional program for quantum chemistry. |
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Gaussian - A versatile program for quantum chemistry. |
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GOLD - Flexible Protein-Ligand Docking. |
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gOpenMol - Molecular visualization and analysis program. |
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GPAW - DFT in real space and scaling to hundreds of processors | |||
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GROMACS - Package to perform molecular dynamics. |
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Maestro - A molecular modeling environment for proteins and more. |
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Materials Studio - A modeling environment comprising a number of Accelrys modules. |
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Molpro - a system of ab initio programs for molecular electronic structure calculations. |
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NAMD - Package to perform molecular dynamics. |
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NWChem - An parallel quantum chemistry program supporting a multitude of methods. |
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PERCH - 1H NMR spectroscopy analysis and prediction software. |
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Rosetta - Software suite for predicting, designing and docking protein structures. |
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SOMA2 - Web browser based modeling interface. |
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Sybyl - Discovery software for computational chemistry and molecular modeling. |
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Tinker 4.2 - Molecular mechanics and dynamics |
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TURBOMOLE - An efficient parallel ab initio and DFT program. | |||
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VMD - Graphical tool for MD visualization and analysis |
