# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-] 154.581 5043000.0 0.0222 #Number Of Atoms 3 # Number of groups 1 # O2-group rigid # number of atoms 3 # atomic positions 0 O_o2 0.0 0.0 0.6 1 O_com 0.0 0.0 0.0 2 O_o2 0.0 0.0 -0.6 # Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 # Bond stretch: atom n1-n2, type, parameters 0 1 RIGID_BOND 1 2 RIGID_BOND # Number of config moves 0