Computer software MacroModel

Mohamadi, F Richards, N. G. J., Guida, W. C Liskamp, R., Lipton, M., Caufield, C., et al. (1990) MacroModel an integrated software systems for modeling organic and bioorganic molecules using molecular mechanics. J. Comput. Chem. 11,440-467. 

T. Hendrickson, and W. C. Still, ). Comput. Chem. 11, 440 (1990). MacroModel— An Integrated Software System for Modeling Organic and Bioorganic Molecules Using Molecular Mechanics. 

Mohamadi F, Richards NGJ, Guida WC, Liskamp R, Lipton M, Caufield C, et al. MacroModel—An integrated software system for modeling organic and bio-organic molecules using molecular mechanics. 7 Comput Chem 1990 1 440-67. 

G. Chang, T. Hendrickson, and W. C. Still, J. Comput. Chem., 11, 440 (1990). MacroModel—An Integrated Software System for Modeling Organic and Bioorganic Molecules Using Molecular Mechanics. [The MacroModel software is available from W. C. Still, Department of Chemistry, Columbia University, New York, NY 10027, U.S.A.]... 

In this context, we would like to emphasize the often blurred distinction between force field , the functional form and parameters, and the computer program used. The force field used by Weiner et al. (often called the AMBER force field ) has been implemented within the TRIPOS, DISCOVER, and MACROMODEL programs. In principle, the Cornell et al. force field, because of its simple functional form, could be implemented within all the programs mentioned above, with only minor modifications required in a few cases. On the other hand, for example, AMBER could not, without major changes, implement the MM4 force field. In our opinion, force field parameters, in contrast to the software in which they are used, must be made available in their entirety when an article using them is published, either in the article or an appendix or through the World Wide Web. A publication is not really science unless its results can be reproduced by others ... 

For the various practical courses, the Department of Chemistry offers a computer-laboratory equipped with some 25 Silicon Graphics workstations. This laboratory is also accessible to students wishing to work on projects by themselves. All students, upon registration, obtain a user-ID which gives them access to the software installed on these workstations (MAPLE, MATHEMATICA, and application software used in courses such as UNICHEM, MACROMODEL, or GROMOS ), and to services such as electronic mail and the World Wide Web. 

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