The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design
Norio Yoshida
Abstract
Abstract Solvent molecules play an essential role in various chemical, physical, and biological processes in solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) are powerful tools for considering the solvation effect on chemical reactions, biological functions, and structure formation upon coupling with the quantum chemistry electronic structure theory and/or molecular dynamics simulation technique. We recently developed the reference interaction site model integrated calculator (RISMiCal) program package based on the RISM and 3D-RISM theories, which has interfaces for external programs such as GAMESS and Tinker. The features of the RISMiCal package are reviewed here.
Topics & Concepts
CalculatorSolvationComputer scienceNano-ChemistryComputational scienceMoleculeNanotechnologyMaterials scienceOrganic chemistryComposite materialOperating systemSpectroscopy and Quantum Chemical StudiesMolecular Junctions and NanostructuresAdvanced Chemical Physics Studies