units metal special_bonds amber atom_style full boundary p p p dielectric 1.0 #kspace_style pppm 1.e-4 pair_style lj/cut/coul/cut 14.0 16.0 bond_style hybrid harmonic morse angle_style harmonic dihedral_style charmm improper_style cvff pair_modify mix geometric # default read_data ../DATA include ../potential.coeff thermo 100 thermo_style custom step time temp press etotal pe ke evdwl ecoul ebond eangle edihed eimp dump myDump all atom 10 dump.minimization.lammpstrj dump_modify myDump scale no minimize 1e-10 1e-10 10000 100000000 write_data MOF_min.data