What is MoCalc How to cite
Features User's guide
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License agreement  

What is MoCalc?

MoCalc: Molecular Calculation Interface is a graphical user interface for the molecular modeling programs Gamess1, Mopac2, Tinker3, Babel4 and Rasmol5. MoCalc helps the user in the preparation of input files, the submission of calculations, the analysis of the results and the visualization of the involved chemical structures. Some properties can also be calculated by MoCalc.

The construction of MoCalc system followed the conventional pattern adopted for programs designed for Microsoft Windows environment. The users familiar with this operating system won't have difficulties in most of the tasks MoCalc is capable to execute.

The MoCalc development team has made a great effort to create a useful scientific tool. In the coming years, we will try to improve the MoCalc operation capabilities so that it can become more powerful and easier to use. We hope MoCalc can satisfy your expectancy.


  1. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr.; General Atomic and Molecular Electronic Structure System. Journal of Computational Chemistry, 14, 1347-1363, 1993.
  2. Stewart, J. J. P.; MOPAC: A Semiempirical Molecular Orbital Program. Journal of Computer-Aided Molecular Design, 4, 1-105, 1990.
  3. TINKER Software Tools for Molecular Design, 3.7; Jay Ponder Lab, Dept. of Biochemistry & Molecular Biophysics, Washington University School of Medicine: St. Louis, 1999.
  4. Walters, P.; Stahl, M.; Babel, Versão V.1.6, 1994.
  5. RasMol: Molecular Visualisation Program, Versão 2.7; Glaxo Wellcome Research and Development, Stevenage, Hertfordshire, 1995.


Release 2.2:



Some snapshots of software MoCalc follow:



Project manager:

Anderson Coser Gaudio

Undergraduate students:

Daniela Bertolini Depizzol
Marcia Helena Moreira Paiva
Thiago Oliveira dos Santos


License agreement

MoCalc 2.1 is a FREEware (NOT a public domain software) which means that you can use this software for any purpose, including commercial applications, as long as you need, make as many copies as you want and freely distribute it, provided that all the files are included and are unmodified and that no files have been added to the package. Please distribute it by copying the original self-extracting setup file MoCalcSetup.exe. It is FORBIDDEN to ask money or anything else for the distribution. Only the copyright owner may beg for voluntary cash donation that will always be completely independent from the program distribution.

However, you may NOT attempt to reverse compile, modify, translate or disassemble any parts of the software. NOTE: if you have modified one or more components of MoCalc, you may NOT distribute it as part of our program any longer. If you want to put this component on a freeware CD-ROM or in other compilation, please contact us before doing so, to be sure that you are not including old, incompatible, or incomplete stuff in the compilation. We would also appreciate it if we could get a free copy of the CD-ROM.

Also, we need to mention that Gamess, Mopac, Tinker, RasMol, and Babel programs, and the respective user manuals, are NOT our property. Gamess belongs to the Mark Gordon's Quantum Theory Research Group, Ames Laboratory, Iowa State University, which exclusively distributes it. Mopac belongs to the United States of America government. Tinker is property of Jay William Ponder, Biochemistry & Molecular Biophysics, Washington University School of Medicine, USA, Rasmol belongs to Roger Sayle, Glaxo Wellcome Research and Development, Stevenage, Hertfordshire, UK. Babel belongs to Pat Walters and Matt Stahl, Dolata Research Group, Department of Chemistry, University of Arizona, Tucson, AZ 8572.

This software is provided "as is". In no event shall we, the authors, be liable for any consequential, special, incidental or indirect damages of any kind arising out of the delivery, performance or use of this software. This software has been written with great care but I do not warrant that the software is error free.

Dr. Anderson Coser Gaudio
Physics Department
Federal University of Espírito Santo
Campus Universitário "Alaor de Queiroz Araújo"
Av. Fernando Ferrari, 514 - Goiabeiras
29075-910 Vitória, ES


How to Cite

After using MoCalc for any purpose, please cite it as following:

Depizzol, D.B.; Paiva, M.H.M.; Dos Santos, T.O.; Gaudio, A. C.; MoCalc: A New Graphical User Interface for Molecular Calculations. J. Comput. Chem, 26(2), 142-144, 2005.


User's Guide

Click here to open the PDF version of MoCalc user's guide.



Click here to freely download MoCalc.


Make a donation

If MoCalc was helpful to you, please make a donation of any amount. All the money sent to us will be fully employed in the development of future versions of this software and other freely-distributable applications.