bond 2.0 3.0 0.01 0.59616108 bond.dist.tgt 0.59616108 table_b1.pot angle 1.5 3.1415 0.01 angle.dist.tgt 0.59616108 table_a1.pot A-A A A 2.0 12.0 0.05 0.59616108 1.0 A-A.dist.tgt 1 0 0 pressure simple 1 0 0 0.003 convergence table_A_A.pot B-B B B 2.0 12.0 0.05 0.59616108 1.0 B-B.dist.tgt 0 1 0 pressure simple 0 1 0 0.003 convergence 0.59616108 table_B_B.pot A-B A B 2.0 12.0 0.05 0.59616108 1.0 A-B.dist.tgt 0 0 1 pressure simple 0 0 1 0.003 convergence 0.59616108 table_A_B.pot 0.59616108 lammps mpirun -np 32 lmp topol.xml traj.dump 0.59616108 maindir hexane_cg.data hexane_cg.in topol.xml hexane_cg.dump 500 default 0.05 ibi inverse.log restart_points.log