Software

The Reference Interaction Site-Model integrated Calculator (RISMiCal) program package is open source program code including following features

• RISM/3D-RISM calculation

• HNC, KH, MSA closure with pressure correction, universal correction, repulsive bridge correction and partial wave expansion scheme

• Dielectric consistent RISM dielectric correction

Closed version

• Interface for GAMESS quantum mechanics package  ( QM/MM/RISM,  FMO/RISM,  Analytical free energy gradient)

• Interface for TINKER molecular dynamics program package including MD/3D-RISM, MM/3D-RISM

• Coupled-perturbed RISM equation

• Solute-solute 3D-RISM

• Solvent polarizable 3D-RISM with charge response kernel

• Molecular Ornstein-Zernike (MOZ) is also implemented

• Both Periodic boundary condition and infinite dilution

• RismPath/SM

• MPI/Open MP

Future plan

• Interface for Gellan quantum mechanics package

• Interface for VASP package

• Liquid-liquid and Liquid-vapor interface 3D-RISM (LMBW/3D-RISM)

• Polymer RISM

• Extended MOZ (XMOZ)

• Solvent polarizable MOZ

• Solvation dynamics (Mode coupling theory)

• Divide and conqure  type parallel computing

and more!

Download

Visit GitHub

References

• • "RISMiCal: A software package to perform fast RISM/3D-RISM calculations," Y. Maruyama and N. Yoshida, J. Comput. Chem.  45 (2024) 1470-1482 (DOI: 10.1002/jcc.27340)

  • "The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design" N. Yoshida IOP Conf. Series: Materials Science and Engineerging, 773 (2020),012062 (DOI: 10.1088/1757-899X/773/1/012062)

  • "Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method" Norio Yoshida J. Chem. Phys., 140, (2014) 214118 (13pages) (DOI: 10.1063/1.4879795)