Jaguar program

Phillip and Friesner have discussed the development of an ab initio QM/MM method within the Jaguar program [141]. Ryde has presented the COMQUM program [80]. Thiel and coworkers have discussed combinations of MNDO-type methods with the MM3 force field [112,130,147,159]. Several other packages are available [102,103]. 

The Jaguar program suite, formerly known as PS-GVB, from Schrddinger, Inc., offers chemical accuracy and unprecedented computer performance for electronic structure calculations. The high accuracy comes from the ab initio methods employed by Jaguar, while the computational efficiency arises from the use of novel numerical technology based on pseudospectral methods. 

Jaguar comes with a graphic user interface, but it is not a molecule builder. The interface can be used to set the program options. The user must input the geometry by typing in Cartesian coordinates or a Z-matrix. The interface may... 

At the time of this review, a new graphic user interface was under development. Jaguar can also be purchased as part of the Titan program, which combines Jaguar with the Spartan graphic interface. An orbital viewer for Jaguar is available from Serena Software. 

Alternatively, the user can construct ASCII input files manually. The file format includes many numerical flags to control the type of calculation. The researcher should plan on investing some time in learning to use the program in this way. Jaguar can be executed from the command line, making it possible to use batch processing or job queue systems. 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

II. Product Summaries Schrodinger provides its FirstDiscovery software suite to address and aid in the discovery process in industry. First Discovery runs under Unix and Linux and it includes several programs Glide, Jaguar, Liaison, LigPrep, MacroModel, Maestro, Mopac 2002, pKa predictor, Phase, Prime, QikPro, Qsite, and Strike. For the Microsoft Windows platform Schrodinger offers CAChe, BioMedCAChe, ChemFrontier, MaterialsExplorer, QikPro, Titan, and WinMOPAC. 

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