What is new in the latest version of Jaguar?
Please see the Download Center for the most up-to-date information about what is new in the latest version of Jaguar. Jaguar 7.5 contains the following new features and enhancements: • Conformational search in pKa calculations, using MacroModel, can be requested. • Analytic solvation for second-order properties. • A Hydrogen Bond panel and Counterpoise panel have beeen added to Maestro. • Hydrogen bond calculations can now be done with molecules containing S and Br. • Atomic Fukui indices can be calculated • Calculation of stockholder charges from Hirshfeld partitioning of the electron density is supported. • Distributed coordinate scans are supported for scans over one or two coordinates. • The number of allowed scan points along a particular geometric coordinate has been increased from 50 to 360. • Failed geometry scan points are skipped instead of causing the job to fail. • Enol pKa parameters have been added to the pKa prediction module. • Molecular surfaces for multiple selected e
