BOSS: Difference between revisions
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The [http://zarbi.chem.yale.edu/software.html BOSS] (Biochemical and Organic Simulation System) program is a general purpose molecular modeling system that performs molecular mechanics (MM) calculations, [[Metropolis Monte Carlo]] (MC) statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics (QM) calculations. The MM calculations cover energy minimizations, normal mode analysis, and conformational searching with the [[OPLS]] force fields. | The [http://zarbi.chem.yale.edu/software.html BOSS] (Biochemical and Organic Simulation System) program is a general purpose molecular modeling system that performs molecular mechanics (MM) calculations, [[Metropolis Monte Carlo]] (MC) statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics (QM) calculations. The MM calculations cover energy minimizations, normal mode analysis, and conformational searching with the [[OPLS]] force fields. | ||
==References== | |||
#[http://dx.doi.org/10.1002/jcc.20297 William L. Jorgensen, Julian Tirado-Rives "Molecular modeling of organic and biomolecular systems using BOSS and MCPRO", Journal of Computational Chemistry '''26''' pp. 1689-1700 (2005)] | |||
==External links== | ==External links== | ||
*[http://zarbi.chem.yale.edu/doc/boss46.pdf BOSS User Manual (PDF, 2 MB)] | *[http://zarbi.chem.yale.edu/doc/boss46.pdf BOSS User Manual (PDF, 2 MB)] | ||
[[Category: Materials modelling and computer simulation codes]] | [[Category: Materials modelling and computer simulation codes]] | ||
Latest revision as of 19:12, 11 December 2008
The BOSS (Biochemical and Organic Simulation System) program is a general purpose molecular modeling system that performs molecular mechanics (MM) calculations, Metropolis Monte Carlo (MC) statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics (QM) calculations. The MM calculations cover energy minimizations, normal mode analysis, and conformational searching with the OPLS force fields.