#
#  KERISIT library - collection of potentials 
#
#  O1    oxygen in a water molecule
#  O2    oxygen within a carbonate species
#
#  Free energy of adsorption of water and metal ions on the {1014} calcite surface
#
#  References:
#  (1) S.Kerisit and S.C.Parker J.Am.Chem.Soc. 126 (32) 10152-10161 2004
#  (2) http://pubs.acs.org/subscribe/journals/jacsat/suppinfo/ja0487776/ja0487776si20040512_090906.pdf
#
#  Potential cutoffs require checking!!
#
species
O1    core  1.25000
O1    shel -2.05000
O2    core  0.58700
O2    shel -1.63200
Ca    core  2.00000
Mg    core  2.00000
Sr    core  2.00000
C     core  1.13500
H     core  0.40000

buckingham
C  core    O1   shel    435.0   0.3400   0.00    0.0 12.0
Ca core    O2   shel   1550.0   0.2970   0.00    0.0 12.0
Ca core    O1   shel   1186.6   0.2970   0.00    0.0 12.0
Mg core    O2   shel   1092.2   0.2793   0.00    0.0 12.0
Mg core    O1   shel  60250.0   0.1667   0.00    0.0 12.0
Sr core    O2   shel   1153.5   0.3220   0.00    0.0 12.0
Sr core    O1   shel   1000.0   0.3220   0.00    0.0 12.0
O1 shel    O2   shel  12533.6   0.2130  12.09    0.0 12.0
O2 shel    O2   shel  16372.0   0.2130   3.47    0.0 12.0

lenn  12   6
O1 shel    O1   shel  39344.98  42.15            0.0 12.0
lenn   9   6
H  core    O1   shel     24.00   6.00            0.0 12.0
lenn  12  10
H  core    O2   shel     26.00   1.80            0.0 12.0

morse
C  core    O2   shel   4.71      3.80      1.18    0.0  0.00 2.00
H  core    O1   shel   6.203713  2.220030  1.18   50.0  0.00 1.50
H  core    H    core   0.0       2.840499  1.50   50.0  0.00 1.00

spring
O1    209.449602
O2    507.4

three
C  core O2 shel O2 shel   1.69    120.0          2.0 2.0 3.464
H  core O1 shel O1 shel   4.19978 108.693195     1.5 1.5 2.598

torsion
O2 shel O2 shel  C core O2 shel   0.11290  1.0   3.464 2.0 2.0 3.464