MCP LAMMPS Server

# LAMMPS input script for water simulation with 10 TIP3P water molecules # NVT ensemble at 300K # Initialize simulation units real boundary p p p atom_style full bond_style harmonic angle_style harmonic dihedral_style none improper_style none pair_style lj/cut/coul/long 10.0 pair_modify mix arithmetic kspace_style pppm 1.0e-4 # Read data file read_data water_10.data # Set up groups group water type 1 2 3 group O type 1 group H type 2 3 # Set up pair coefficients for TIP3P water pair_coeff 1 1 0.1521 3.188 pair_coeff 2 2 0.0000 0.000 pair_coeff 3 3 0.0000 0.000 pair_coeff 1 2 0.0000 0.000 pair_coeff 1 3 0.0000 0.000 pair_coeff 2 3 0.0000 0.000 # Set up bond coefficients for TIP3P water bond_coeff 1 450.0 0.9572 angle_coeff 1 55.0 104.52 # Set up charges for TIP3P water set type 1 charge -0.830 set type 2 charge 0.415 set type 3 charge 0.415 # Set up neighbor list neighbor 2.0 bin neigh_modify every 1 delay 0 check yes # Set up output thermo 100 thermo_style custom step temp pe ke etotal press vol density dump myDump all custom 500 water_10.lammpstrj id type x y z vx vy vz dump_modify myDump sort id # Minimization minimize 1.0e-4 1.0e-6 1000 10000 undump myDump reset_timestep 0 # Equilibration at 300K (NVT) timestep 1.0 fix nvt all nvt temp 300.0 300.0 100.0 run 1000 unfix nvt # Production run at 300K (NVT) fix nvt_prod all nvt temp 300.0 300.0 100.0 run 5000 unfix nvt_prod # Final output print "Simulation completed successfully"