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/D-Stell dielectric correction
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. 2024, in press
"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)