Spartan from Wavefunction is a general purpose modelling tool that uses modern computational methods to provide researchers with quantitative data on a molecular structure energy reactivity selectivity and a wide range of molecular properties. With a single GUI (graphical user interface)/computational engine Spartan provides users with a molecular modelling tool which is both comprehensive and user friendly. With unsurpassed visualisation and a wide range of well documented computational methods in a single user-friendly software tool Spartan delivers the full power of molecular modelling to chemists everywhere.
Molecular Modelling and Visualisation
Spartan combines a powerful set of molecular modelling and calculation tools within one graphical user interface. With this single integrated easy-to-use GUI one can easily build/import and augment molecules and systems run molecular mechanics and quantum chemical calculations and analyse results with Spartan gr
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aphics property dialogs integrated spreadsheets data and spectra plots and text output.
Surface Visualisation
Molecular surfaces can be calculated from a wide range of in built quantum chemistry methods. This provides essential connections between important chemical observables - structure stability reactivity and selectivity - and energy. Spartan has the ability to calculate surface properties for various molecules. This can aid in calculations of molecular equilibrium and transition-state geometry as well as thermodynamic and kinetic information as a follow on from interpretation of surfaces.
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