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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.

  1. Y. Maruyama and N. Yoshida, "RISMiCal: A software package to perform fast RISM/3D-RISM calculations," Submitted
  2. 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

  1. 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

  1. 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)
  2. 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

  1. 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

Contact Information

Norio YOSHIDA, Prof. of Graduate School of Informatics, Nagoya University

noriwo@nagoya-u.jp

https://sites.google.com/view/yoshida-group/home