Software Related Sites
The following are sites related to software that may be of interest to
computational chemists:
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Advanced Algorithms for Parallel Molecular Dynamics: The program PMD
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Advanced Chemistry Development
Developers of chemical property prediction software and spectroscopic databases
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AHSystems Group -- Chemistry and Physics software reseller
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AMBER -- Molecular Dynamics Program
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ArgusLab -- Molecular Modeling Software
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Artificial Life software
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Automatic Format conversion of Molecular Structure Files by Corina
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Basis Set library for ab initio programs
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Backbone-dependent rotamer library by Roland Dunbrack --
predicting sidechain conformations
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Bio Online -- Biopharm Industry Info and Online Store for Life Sci Software
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BIOSYM Software manuals on line
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Cambridge Analytical Derivatives Packages (CADPAC)
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Catalog of Molecular Graphics Packages
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CHARMm Manuals on line
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Chemfinder from Cambridge Scientific
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Chemical Structure Database
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ChemSymphony - Java and JavaBeans for Chemistry
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Computer Animation Adds new dimensions to chemistry fundamentals
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Crystallography software
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DALI: Comparison of protein structures in 3D
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EMSL Ab Initio Benchmark Report
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EyeChem 1.0
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FANTOM - Solvation energy software
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FORTRAN-90 Tutorial
- GAMESS ab initio program,
and information on
Mark Gordon's Research Group
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GAMESS Users List
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GaussianXX benchmark results
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Graphics and animations in chemistry
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gNMR for NMR simulation
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GRID, Re_View programs cor Molecular Modeling
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Guide to Available Mathematical Software (GAMS)
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Hingefind -- Algorithm to find and see protein domain movements.
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HINT (hydrophobic and hydrophilic interactions)
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HPCC National Software Exchange
- Java -- New Web browser
which can even support
Chemistry once installed.
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JCAMP-DX file reader (Dept. Chemistry UWI, Jamaica
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Linux Scientific Software
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Linux Chemistry Software
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MacroModel Home Page
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MacroModel mailing list
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MicroSimulations
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MidasPlus Molecular Modeling System on-line tutorial
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MOPAC93 and MOZYME by J.J.P.Stewart
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MSI - Molecular modeling, analysis and simulation for life
and material sciences
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Molgen 3.0
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Molpro documentation
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Naccess v2.0 - Atomic solvent accessible areas
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NAMD -- high performance parallel molecular dynamics simulations software
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NIH Molecular Modeling Home Page (see also their
Index Of Software.)
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NetLib -- Library of Numerical Public Domain Software
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Nucleic Acid Builder -- NAB from David Case Group
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ORTEP -- Plot program
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Annotated PDB File Listing
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PDBLib documentation, a C++ macromolecular class library
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Periodic -- Periodic Table database for the Mac
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PGPLOT -- Graphics Subroutine Library
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Pedro's Biomolecular Research Tool, Database relating Proteins
Structures and Sequences
PROCHECK program, its source for the
VAX/VMS and the
UNIX systems.
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Quantum Chemistry Packages -- List of available codes
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RASMOL
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SCARECROW Information
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Schrodinger, Inc.'s -- electronic structure software
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Scientific Software Catalogue
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SCOP database
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SCULPT -- minimization of potential energy in real time
- Simulated Annealing or
Adaptive Simulated Annealing, by Lester Ingber
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Sketch & Fetch -- Application of Java to search chem. databases
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Symbolic Algebra Package -- Maple
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Symbolic Algebra Package -- MuPAD
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Synergy Software -- Terminal Emulators
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Tcl/Tk -- WWW resources for Tool Command Language
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Tripos, Inc. -- software products and services for
compound research in pharmaceutical,
biotechnological, and related organizations
worldwide
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UNICHEM Home Page
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VMD -- graphical display and visualization of biomolecular systems
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Wavefunction
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WHATIF - sequence analysis package
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XMol
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XMol FAQ
-
XMol User Guide
