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List of software useful for a course on Computers in Chemistry. The Lab course could cover the following topics. (If the course is to be run on windows based machines, the following programs are suggested). Comments to Topic Computer Program needed Assuming you want to use it with the Microsoft Windows® Operating Systems Website. Chemical structure drawing software. ACD “ chemsketch ” program: (freeware) Chemdraw (license is with IISc). Exploration of structures in 3D.

Chemdraw

Adobe audition cs6 free download. ACD 3D viewer, Rasmol, Pymol, Hyperchem (freeware) Chemdraw (full version would be good for this also). Structure optimisation based on non-electronic structure methods: Molecular Mechanics. Hyperchem (purchased by IISc perpetual lic.) www.hyper.com.

Free Downloads of over 18000 freeware software programs. All downloads include ratings, reviews and screen shots. Buy scientific software, databases and more for chemists and biologists in the laboratory, office, classroom and home. 6 results found for Chemistry. The ChemDraw® Professional 18.2 suite provides scientists with an up-to-date collection of scientifically intelligent applications for chemical structure drawing and analysis.

Electronic Structure methods. Hyperchem / Winmopac (freeware) www.winmopac.com. Molecular Dynamics programs. Hyperchem /NAMD (freeware) www.ks.uiuc.edu/Research/ namd/. Exploration of structures in 4D (xyz and time). Gopenmol, Molden, VMD, (freeware) www.ks.uiuc.edu/Research/ vmd, www.cmbi.ru.nl/ molden/.

Utility in X-ray crystal structure modeling. Wingx (freeware) www.chem.gla.ac.uk/louis/software/ wingx/. Spectroscopy (Data collection, Data processing, and visualization).

Origin, (to be purchased), Gnuplot, NUTS freeware, etc. Www.gnuplot.info.

Kinetics and Thermodynamics. Kineticus (freeware). Electrochemical software. Chemical Databases and their utility. CCDC software quest, vista, etc.( xwindows to be used to connect to linux machines) www.ccdc.cam.ac.uk.

Chemical Literature search ( Scifinder and web of science). IISc licence available to all Scifinder (web based, lic. Available for all users) Check ncsi website. Electronic Lab Notebook keeping. Electronic lab notebook (nothing free but eventually we should buy / build) For a set of thin clients on Linux the following programs could be used. Topic Program needed Website Chemical structure drawing software. ACD “ chemsketch ” program: (freeware) Chemdraw (license is with IISc) Exploration of structures in 3D ACD 3D viewer, Rasmol, Pymol, Structure optimisation based on non-electronic structure methods: Molecular Mechanics Gaussian (purchased by IISc perpetual lic.) www.gaussian.com Electronic Structure methods mopac (freeware) / Gaussian www.gaussian.com Molecular Dynamics programs.

NAMD (freeware) Exploration of structures in 4D (xyz and time) Gopenmol, Molden, VMD, (freeware) Utility in X-ray crystal structure modeling Xtal, Shellx, ORTEP (freeware) xtal.sourceforge.net Spectroscopy (Data collection, Data processing, and visualization). Gnuplot, (freeware) NUTS (for NMR), etc. Www.gnuplot.info Kinetics and Thermodynamics Kineticus (freeware) Kintecus.com Electrochemical software. Chemical Databases and their utility CCDC software quest, vista, etc.( xwindows to be used to connect to linux machines) www.ccdc.cam.ac.uk Chemical Literature search ( Scifinder and web of science) IISc licence available to all Scifinder (web based, lic. Available for all users) Electronic Lab Notebook keeping Electronic lab notebook (nothing free but eventually we should buy / build) The freeware available in the following website are ideal. This takes care of software in all these areas.

AB Initio, Computational, Crystallography, Density Functional Drawing, Information, Kinetics, Miscellaneous Modelling and Visualization Molecular Dynamics, NOE and NMR, Periodic Table. A third option, is to make the teaching modules platform independent Web based programs (platform independent)prog.

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J Mol. (Java based ). SHMO ( Huckel calculator for simple MO calculations. Webmo -freeware for a single processor, machine, (to be purchased, for multiprocessor servers). Webmo. Scifinder, etc. Virtual Lab No substitute for a lab.(http://www.chemcollective.org/vlab/vlab.php).