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 <ashoka@ipc.iisc.ernet.in>

 

Topic

Computer Program needed

Assuming you want to use it with the Microsoft Windows® Operating Systems

Website
  1. Chemical structure drawing software.
  1. ACD “chemsketch” program : (freeware) Chemdraw (license is with IISc)

www.acdlabs.com
  1. Exploration of structures in 3D
  1. ACD 3D viewer,  Rasmol, Pymol, Hyperchem (freeware) Chemdraw (full version would be good for this also)

www.acdlabs.com
  1. Structure optimisation based on non-electronic structure methods: Molecular Mechanics
  1. Hyperchem (purchased by IISc perpetual lic.)

www.hyper.com
  1. Electronic Structure methods
  1. Hyperchem / Winmopac (freeware)

www.winmopac.com
  1. Molecular Dynamics programs.
  1. Hyperchem /NAMD (freeware)

www.ks.uiuc.edu/Research/namd/ 
  1. Exploration of structures in 4D (xyz and time)
  1. Gopenmol, Molden, VMD, (freeware)

www.ks.uiuc.edu/Research/vmd,

www.cmbi.ru.nl/molden/ 
  1. Utility in X-ray crystal structure modeling
  1. Wingx (freeware)

www.chem.gla.ac.uk/~louis/software/wingx/
  1. Spectroscopy (Data collection, Data processing, and visualization)
  1. Origin, (to be purchased), Gnuplot, NUTS freeware, etc..

www.gnuplot.info
  1. Kinetics and Thermodynamics
  1. Kineticus (freeware)

http://3d2f.com/programs/11-328-kintecus-download.shtml
  1. Electrochemical software.
  1.  

 
  1. Chemical Databases and their utility
  1. CCDC software quest, vista, etc..(xwindows to be used to connect to linux machines)

www.ccdc.cam.ac.uk
  1. Chemical Literature search (Scifinder and web of science)
  1. IISc licence available to all Scifinder (web based, lic. Available for all users)

Check ncsi website
  1. Electronic Lab Notebook keeping
  1. 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)

www.acdlabs.com

Exploration of structures in 3D

ACD 3D viewer,  Rasmol, Pymol,  

www.acdlabs.com

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)
  1. Gnuplot ,  (freeware)

 NUTS (for NMR), etc..

www.gnuplot.info

http://www.acornnmr.com/

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.

http://www.linuxlinks.com/Software/Scientific/Chemistry/

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

 

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