RISMiCal

RISMiCal accelerates RISM and 3D-RISM calculations using GPU-based CUDA implementations to model solute–solvent interactions with high computational efficiency. It enables large-scale 3D-RISM simulations for accurate solvation analysis in chemical and biomolecular systems.

Key Features:

• GPU-Accelerated RISM/3D-RISM: Implements optimized single- and multi-GPU CUDA code to accelerate computationally intensive RISM and 3D-RISM calculations.
• Integration with External Software: Interfaces with Gaussian16, GAMESS, and Tinker to support combined quantum chemistry and molecular simulation workflows.

Scientific Applications:

• Solvation Modeling: Predicts solvent effects on chemical reactions, protein folding, enzyme activity, and molecular assembly using RISM/3D-RISM theory.

Methodology:

RISMiCal applies RISM and three-dimensional reference interaction site model (3D-RISM) theory to compute atomic-level solute–solvent distribution functions, leveraging CUDA-based GPU acceleration for efficient large-scale solvation simulations.