Software Jaguar

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. 

The reference 48 authors used an UB3LYP unrestricted DFT method. Jaguar 5.5 and Gaussian 03 software, beginning calculations with an LACVP (Fe)6-31G (rest) basis set. See Section 4.4.3.The researchers assumed a direct protonation mechanism involving a framework of amino acid residues... 

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. 

Table 1 presents a list of the major software that currently solves the Poisson-Boltzmann equation for biomolecular systems. A variety of such programs exist, ranging from multipurpose computational biology packages (e.g., CHARMM, Jaguar, UHBD, and MacroDox) to specialized PB solvers (e.g., APBS, MEAD, and DelPhi). 

The programs Gaussian, GAMESS, Q-Chem, Jaguar, Turbomole, Molpro, NWChem, Spartan, ORCA, and HyperChem (Section 15.14) all contain KS DFT modules. Some programs that only do KS DFT calculations are ADF (www.scm.com) and deMon (www. demon-software.com). 

There are a multitude of software paekages (both commercial and noncommercial) available for modem quantum chemical calculations on molecular systems, of which the most eommonly used are ADF, GAM ESS (US version), GAMESS-UK, Gaussian09, Jaguar, NWChem, HyperChem, Orca and Turbomole. Some of these are also capable of periodic calculations on solids and surfaces (especially ADF and NWChem) but there are other software paekages specifically tailored for modelling of the solid state, in partieular Castep and Crystal. Modelling of species in... 

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