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.
|Journal||IOP Conference Series: Materials Science and Engineering|
|Publication status||Published - Mar 4 2020|
|Event||2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand|
Duration: Dec 16 2019 → Dec 18 2019
All Science Journal Classification (ASJC) codes
- Materials Science(all)