LAMMPS
Integrates with LAMMPS molecular dynamics simulation engine to enable natural language control over simulation setup, execution, and analysis including structure creation, force field configuration, trajectory monitoring, and thermodynamic property calculations.
About
MCP LAMMPS Server provides AI assistants with direct control over LAMMPS molecular dynamics simulations through a comprehensive set of tools for creating, configuring, running, and analyzing simulations. Built by the MCP LAMMPS Development Team, it wraps the LAMMPS Python interface to enable natural language interaction with complex MD workflows including structure setup, equilibration and production runs, real-time monitoring, trajectory analysis, and thermodynamic property calculations. The server supports multiple force fields (TIP3P, CHARMM, AMBER), various ensembles (NVT, NPT), and includes built-in analysis tools for RMSD, radius of gyration, and energy calculations, making it valuable for computational chemistry research, materials science studies, and educational molecular dynamics workflows where users need to run simulations without writing complex LAMMPS input scripts.
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