About RISMiCal
The reference interaction-site model integrated calculator, RISMiCal, provide the RISM and 3D-RISM program codes with support tools for input generation and output analysis.
This package contains three types of 3D-RISM codes.
There are two types of 3D-RISM code: 3D-RISM code that runs on the CPU embedded in the RISMiCal itself and 3D-RISM code for (single and multi) GPUs provided as an external program.
References
Please cite following papers for your publications including the results obtained by RISMiCal.
- Y. Maruyama and N. Yoshida, "RISMiCal: A software package to perform fast RISM/3D-RISM calculations," J. Comput. Chem., (2024) 45, 1470-1482 (DOI: 10.1002/jcc.27340)
- N. Yoshida, "The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design," IOP Conf. Series: Materials Science and Engineerging, 773 (2020),012062 (DOI: 10.1088/1757-899X/773/1/012062)
For GPU code
- Y. Maruyama and F. Hirata, "Modified Anderson method for accelerating 3D-RISM calculations using graphics processing unit," J. Chem. Theory Comput., 8 (2012) 3015-3021 (DOI: 10.1021/ct300355r)
For RISM/3D-RISM-SCF
- N. Yoshida and F. Hirata, "A new method to determine electrostatic potential around a macromolecule in solution from molecular wave functions," J. Comput. Chem., 27, (2006), 453-462, (DOI: 10.1002/jcc.20356)
- N. Yoshida, "Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method," J. Chem. Phys., 140, (2014) 214118 (13pages) (DOI: 10.1063/1.4879795)
For placevent
- D. Sindhikara, N. Yoshida and F. Hirata, "Placevent: an algorithm for prediction of explicit solvent atom distribution -- application to HIV-1 protease and F-ATP synthase," J. Comput. Chem., 33, (2012) 1536-1543, (DOI: 10.1002/jcc.22984)
Links to packages
Norio YOSHIDA, Prof. of Graduate School of Informatics, Nagoya University
noriwo@nagoya-u.jp
https://sites.google.com/view/yoshida-group/home