molclaw-protein-protein-mmpbsa

What problem does it solve?

This skill automates and hardens the end-to-end protein-protein MM/GB(PB)SA workflow so agents can produce validated binding energy summaries and per-residue decompositions without manual orchestration of MD artifacts or tool handoffs.

Core Features & Use Cases

• Enforces a canonical MCP toolchain and strict data handovers across fix_pdb, prepare_protein_md, gmx_mmpbsa_propro, and optional analyze_mmpbsa.
• Validates required MD artifacts, mandates downloading of all step outputs, supports dry-run checks, partial_success reporting, and analyzer fallback strategies.
• Use cases include screening or ranking protein-protein complexes by binding energy, running production GB or dual GB/PB calculations, and generating final CSV/plot reports for downstream analysis.

Quick Start

Run the molclaw-protein-protein-mmpbsa workflow on a prepared protein complex PDB to produce validated GB/PB binding energy CSVs and plots with mandatory artifact downloads and optional analysis enabled.