Software-Related Sites
from http://www.ccl.net/chemistry/links/software/index.shtml

The following are sites related to software that may be of interest to computational chemists:
 
A| B| C| D| E| F| G| H| I| J| K| L| M| N| O| P| Q| R| S| T| U| V| W| X| Y| Z
 
A
Advanced Algorithms for Parallel Molecular Dynamics: The program PMD -- http://tincan.bioc.columbia.edu/Lab/pmd/
 
Advanced Chemistry Development -- http://www.acdlabs.com/
 
Developers of chemical property prediction software and spectroscopic databases
AHSystems Group -- Chemistry and Physics software reseller -- http://www.ahsystem.com/
 
AMBER -- Molecular Dynamics Program -- http://www.amber.ucsf.edu/amber/amber.html
ArgusLab -- Molecular Modeling Software -- http://www.seanet.com/~mthompson/ArgusLab/index.htm
 
Artificial Life software -- http://alife.santafe.edu/alife/software/
Automatic Format conversion of Molecular Structure Files by Corina -- http://www2.ccc.uni-erlangen.de
 
   
B
Basis Set library for ab initio programs -- http://www.emsl.pnl.gov:2080/forms/basisform.html
 
Backbone-dependent rotamer library by Roland Dunbrack -- predicting sidechain conformations -- http://www.fccc.edu/research/labs/dunbrack/index.html
 
Bio Online -- Biopharm Industry Info and Online Store for Life Sci Software -- http://www.bio.com/
 
BIOSYM Software manuals on line -- http://www-bio.unizh.ch/home.html
 
   
C
Cambridge Analytical Derivatives Packages (CADPAC) -- http://www.ch.cam.ac.uk/CUCL/theo/theo.html
 
Catalog of Molecular Graphics Packages -- http://www.catalytica-inc.com/camd/
 
CHARMm Manuals on line -- http://www.ki.si/charmm/charmm.html
 
Chemical Kinetics Simulator (CKS)
 
Chemistry Software and Information Resources (CSIR) -- http://www.csir.org/index.html
 
CompuChem -- http://www.compuchem.com/
 
Computer Animation Adds new dimensions to chemistry fundamentals -- http://bond.caltech.edu/index.html
 
   
D,E
DALI: Comparison of protein structures in 3D -- http://www.sander.embl-heidelberg.de/
 
   
F
FORTRAN-90 Tutorial -- http://rchs1.chemie.uni-regensburg.de/gopher/pub/Tutorial.fortran90
 
   
G,H
GAMESS ab initio program, and information on http://www.msg.ameslab.gov/ -- http://www.msg.ameslab.gov/GAMESS/GAMESS.html Mark Gordon's Research Group
 
GAMESS Users List -- http://mineral.umd.edu/gamess-users/
 
GaussianXX benchmark results -- http://www.chem.joensuu.fi/people/juha_muilu/Misc/benchmarks.html
 
gNMR for NMR simulation -- http://www.cherwell.com/ProdHome/gnmrhome.html
 
gOpenMol -- http://laaksonen.csc.fi/gopenmol/
 
GRID, Re_View programs cor Molecular Modeling -- http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm
 
Guide to Available Mathematical Software (GAMS) -- http://gams.nist.gov/
 
   
I,J,K
Java -- New Web browser which can even support http://java.sun.com/applets/applets/ChemicalModels/index.html Chemistry once installed. -- http://java.sun.com/
 
JCAMP-DX file reader (Dept. Chemistry UWI, Jamaica -- http://wwwchem.uwimona.edu.jm:1104/index.html
 
   
L
Linux Scientific Software -- http://SAL.KachinaTech.COM
 
Linux Chemistry Software -- http://chpc06.ch.unito.it/chem_linux.html
 
   
M
MacroModel mailing list -- http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html
 
MicroSimulations -- http://www.microsimulations.com/
 
MSI - Molecular modeling, analysis and simulation for life -- http://www.msi.com/ and material sciences
 
Molpro documentation -- http://tcibm2.bham.ac.uk/molpro/molpro.html
 
   
N
Naccess v2.0 - Atomic solvent accessible areas -- http://www.biochem.ucl.ac.uk/~roman/naccess/naccess.html
 
NetLib -- Library of Numerical Public Domain Software -- http://www.netlib.org/
 
Numerical Recipes Home -- online version of "Numerical Recipes" -- http://www.nr.com/
 
   
O,P,Q
ORTEP -- Plot program -- http://www.ornl.gov/ortep/ortep.html
 
PDBLib documentation, a C++ macromolecular class library -- http://cuhhca.hhmi.columbia.edu/bourne.html
 
PGPLOT -- Graphics Subroutine Library -- http://astro.caltech.edu/~tjp/pgplot/
 
Pedro's Biomolecular Research Tool, Database relating Proteins Structures and Sequences PROCHECK program, its source for the ftp://bsmcha1.biochem.ucl.ac.uk/pub/procheck/source3_3 VAX/VMS and the ftp://bsmcha1.biochem.ucl.ac.uk/pub/procheck/tar3_3 UNIX systems. -- http://www.public.iastate.edu/~pedro/rt_1.html
 
   
R
RASMOL -- http://www.umass.edu/microbio/rasmol
 
   
S
Schrodinger, Inc.'s -- electronic structure software -- http://www.psgvb.com/
 
Scientific Software Catalogue -- http://www.scitechint.com/
 
SciVision -- its software combines databases and computational chemistry tools -- http://www.scivision.com/
 
SCULPT -- minimization of potential energy in real time -- http://www.intsim.com
 
Simulated Annealing or Adaptive Simulated Annealing, by Lester Ingber -- http://alumni.caltech.edu/~ingber/
 
Sketch & Fetch -- Application of Java to search chem. databases -- http://www.sgi.com/ChemBio/Tripos/WebSketch/
 
Symbolic Algebra Package -- Maple -- http://129.97.140.58/
 
Synergy Software -- Terminal Emulators -- http://www.synergy.com/
 
   
T
Tcl/Tk -- WWW resources for Tool Command Language -- http://www.sco.com/Technology/tcl/Tcl.html
 
Tripos, Inc. -- software products and services for compound research in pharmaceutical, -- http://www.tripos.com biotechnological, and related organizations worldwide
 
   
U,V
UNICHEM Home Page -- http://www.oxmol.com/prods/unichem/
 
VMD Molecular Visualization Software -- http://www.ks.uiuc.edu/Research/vmd/
 
   
W
Wavefunction -- http://www.wavefun.com/
 
WHATIF - sequence analysis package -- http://www.sander.embl-heidelberg.de/whatif/
 
   
X,Y,Z
XMol -- http://www.msc.edu/msc/docs/xmol/XMol.html
 
XMol FAQ -- http://www.msc.edu/msc/docs/xmol/faq.html
 
XMol User Guide -- http://www.arc.umn.edu/GVL/Software/xmol/XMol.html