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eComStation is a greatly different operating system for PC (IBM OS/2 Warp)
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What do we need?

1) Draw molecules2) Draw graphics
3) ?? what do you need? 4) ?? what do you need?

 

Available applications and tools

PMViewMol3D

Chemistry-related programs for OS/2 WARP and eComStation

In the hobbes archive there is a section of scientific programs where there are also some programs for chemists. Basically it is periodic tables. Also there is a PM-calculator of molecular weights and OS/2-port of the known converter of various chemical formats — babel. The archive is updated from time to time and there is possibility that there will be something new in it.

Programs for a GED studies are located at the http://molstruct.chemport.ru home page.

The powerful and free-of-charge program for quantum-chemical calculations PC GAMESS. There is OS/2 version, optimizations for different processors, support for SMP. It can be downloaded from the site: www.msg.ameslab.gov .
One more page devoted to the PC GAMESS program is located at the MSU Chemical Department server.

The program for determination of symmetry of molecules. It is very useful in case of big molecules or in case of «almost symmetric» molecules. Very simple data input: number of atoms, atomic numbers and cartesian coordinates of each atom. OS/2 port can be found in hobbes archive.

The program for solving of a direct spectroscopy problem. The most powerful among analogues.
OS/2 port can be found in hobbes archive.

Tinker — the software package for molecular mechanics and dynamics. Various tools are accessible to optimization of geometry of molecules, a finding of geometry of transitive states, etc. Force fields — MM2, MM3, AMBER and others. Modelling greater biological molecules is possible.
OS/2 port (version 3.9) can be found on site: hobbes.

For visualization of geometry of molecular structures there is program PMViewMol. This is simple and small program constructed on the basis of graphic library WarpMesaGL which understands output files produced by UNEX, Gaussian, PC Gamess and Priroda programs.
It can be found in hobbes archive.

Free-of-charge graphic (PM) program for studying the kinetics of chemical reactions - CHEMICAL KINETICS SIMULATOR (CKS 1.01). It was developed in one of research centers of IBM. Can be downloaded from IBM site: CKS
One more program for calculation of kinetics of chemical reactions with the certain mechanism. Also allows to find factors of the kinetic equations from experimental dependences of concentration on time.

MOPAC6 — the program for semiempirical quantum-chemical calculations.

Jmol — program for visualization molecular structures geometry, vibrations, crystal structures, and more. Under OS/2 tested with Golden Code Java 1.4.1_07.


 

 
 


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