bond1 0.2 0.5 0.002 bond1.dist.tgt table_b1.xvg bond2 0.252 0.409 0.002 bond2.dist.tgt table_b2.xvg angle1 1.0 3.2 0.02 angle1.dist.tgt table_a1.xvg angle2 1.0 3.2 0.02 angle2.dist.tgt table_a2.xvg dihedral1 -3.0 3.0 0.02 dihedral1.dist.tgt table_d0.xvg dihedral2 -3.0 3.0 0.02 dihedral2.dist.tgt table_d1.xvg A-A A A 0.0 1.5 0.01 A-A.dist.tgt 1.0 1 0 0 pressure simple 1 0 1 0.0003 convergence table_A_A.xvg B-B B B 0.0 1.5 0.01 B-B.dist.tgt 1.0 1 0 0 pressure simple 1 0 1 0.0003 convergence table_B_B.xvg A-B A B 0.0 1.5 0.01 A-B.dist.tgt 1.0 1 0 0 pressure simple 1 0 1 0.0003 convergence table_A_B.xvg 3.932763 gromacs yes em.mdp -maxwarn 1 -ntmpi 4 -rdd 2 20 0.002 1000000 2.5 grompp.mdp topol.top table.xvg index.ndx em.mdp 250 default 0.003 ibi inverse.log restart_points.log