PRISM: An Integrated and High-Throughput Platform for Automated Protein-Ligand Molecular Simulation Setup as Infrastructure for CADD Agents - Code

PRISM (Protein Receptor Interaction Simulation Modeler) is a comprehensive tool for building protein-ligand systems for molecular simulations, including MD, PMF, REST2, etc. in GROMACS, developed by ZJUIQB. It supports multiple force fields for ligands including GAFF , OpenFF, CGENFF, Opls-AA, etc. MCP server is provided for AI-Agent Tutorial Page: PRISM DocumentationQuick Start Example: Simple Protein-Ligand - PRISM Documentation