Test
CUTOFF 12
UNITS K
NCONFIGS 1
ATOMS 7
H_S core 1.008 0.12243
C_S_0 core 12.011 -0.0783
C_S_1 core 12.011 0.68986
O_S core 15.999 -0.56029
Zn_S core 65.38 0.76878
N core 14.007 -0.482
COM core 1.0 0.964
MOLTYPES 2
IRMOF1
MAXATOM 424
Nitrogen
ATOMS 3 3
N core 0.0 0.0 0.0
COM core 0.0 0.0 0.55
N core 0.0 0.0 1.1
EXCLUDE
RIGID
FINISH
VDW 13
H_S core N core +lj 16.595 4.735
N core COM core +lj 0.0 1.655
Zn_S core N core +lj 47.396 4.54
C_S_0 core COM core +lj 0.0 1.735
O_S core N core +lj 41.638 4.825
C_S_1 core COM core +lj 0.0 1.735
H_S core COM core +lj 0.0 1.425
N core N core +lj 36.0 4.965
COM core COM core +lj 0.0 0.0
Zn_S core COM core +lj 0.0 1.23
C_S_0 core N core +lj 41.509 5.045
O_S core COM core +lj 0.0 1.515
C_S_1 core N core +lj 41.509 5.045
CLOSE