MCP LAMMPS Server

#!/bin/bash # Script to run the water simulation echo "Running water simulation with 10 TIP3P water molecules..." echo "Temperature: 300K, Ensemble: NVT" echo "==================================" # Check if LAMMPS is available if command -v lmp &> /dev/null; then echo "LAMMPS found, starting simulation..." lmp -in water_simulation.in elif command -v lammps &> /dev/null; then echo "LAMMPS found (lammps command), starting simulation..." lammps -in water_simulation.in else echo "ERROR: LAMMPS not found in PATH" echo "Please install LAMMPS or add it to your PATH" exit 1 fi echo "Simulation completed!" echo "Check the following output files:" echo "- water_10.lammpstrj (trajectory)" echo "- log.lammps (thermodynamic data)"