Force fields and bond constraints for for CO2 in a zeolite (use EPM2 for VDW)
CUTOFF 12.0
UNITS kcal
NCONFIGS 1
ATOMS 5
Si core 28 2.4
O_ core 16 -1.2
C_ core 12 0.6512
O_C core 16 -0.3256
Xe core 1 0.0
MOLTYPES 2
zeolite
MAXATOM 584
co2
ATOMS 3 3
C_ core 0.0 0.0 0.0
O_C core 1.163 0.0 0.0
O_C core -1.163 0.0 0.0
BONDS 3
1 2 1
1 3 1
2 3 2
FINISH
VDW 6
O_ core C_ core lj 0.094566874 2.892
O_ core O_C core lj 0.15998351 3.033
C_ core C_ core lj 0.055892323 2.757
C_ core O_C core lj 0.094566874 2.892
O_C core O_C core lj 0.15998351 3.033
O_C core Xe core 12-6 16777216.0 0.0
BONDS 2
C_ core O_C core buck 0.0 0.1 0.0
O_C core O_C core buck 0.0 0.1 0.0
CLOSE