| 35 |
|
// Cl aqueous chloride ion |
| 36 |
|
|
| 37 |
|
begin Options |
| 38 |
< |
Name = "CLAYFF" |
| 39 |
< |
vdWtype = "Lennard-Jones" |
| 40 |
< |
DistanceMixingRule = "Arithmetic" |
| 41 |
< |
DistanceType = "Rmin" |
| 42 |
< |
EnergyMixingRule = "Geometric" |
| 43 |
< |
vdW-14-scale = 0.0 |
| 44 |
< |
electrostatic-14-scale = 0.0 |
| 45 |
< |
dielectric = 1.0 |
| 38 |
> |
Name "CLAYFF" |
| 39 |
> |
vdWtype Lennard-Jones |
| 40 |
> |
DistanceMixingRule arithmetic |
| 41 |
> |
DistanceType Rmin |
| 42 |
> |
EnergyMixingRule Geometric |
| 43 |
|
end Options |
| 44 |
|
|
| 45 |
< |
begin BaseAtomTypes |
| 46 |
< |
//Name mass (amu) |
| 47 |
< |
h* 1.0079 |
| 48 |
< |
ho 1.0079 |
| 49 |
< |
o* 15.9994 |
| 50 |
< |
oh 15.9994 |
| 51 |
< |
ob 15.9994 |
| 52 |
< |
obos 15.9994 |
| 53 |
< |
obts 15.9994 |
| 54 |
< |
obss 15.9994 |
| 58 |
< |
ohs 15.9994 |
| 59 |
< |
st 28.0855 |
| 60 |
< |
ao 26.981538 |
| 61 |
< |
at 26.981538 |
| 62 |
< |
mgo 24.3050 |
| 63 |
< |
mgh 24.3050 |
| 64 |
< |
cao 40.078 |
| 65 |
< |
cah 40.078 |
| 66 |
< |
feo 55.845 |
| 67 |
< |
lio 6.941 |
| 45 |
> |
begin BaseAtomTypes |
| 46 |
> |
//Name mass (amu) |
| 47 |
> |
H 1.0079 |
| 48 |
> |
O 15.9994 |
| 49 |
> |
Si 28.0855 |
| 50 |
> |
Al 26.981538 |
| 51 |
> |
Mg 24.3050 |
| 52 |
> |
Ca 40.078 |
| 53 |
> |
Fe 55.845 |
| 54 |
> |
Li 6.941 |
| 55 |
|
Na 22.98977 |
| 56 |
|
K 39.0983 |
| 57 |
|
Cs 132.90545 |
| 60 |
|
Cl 35.453 |
| 61 |
|
end BaseAtomTypes |
| 62 |
|
|
| 63 |
+ |
begin AtomTypes |
| 64 |
+ |
//Name baseatomtype |
| 65 |
+ |
h* H |
| 66 |
+ |
ho H |
| 67 |
+ |
o* O |
| 68 |
+ |
oh O |
| 69 |
+ |
ob O |
| 70 |
+ |
obos O |
| 71 |
+ |
obts O |
| 72 |
+ |
obss O |
| 73 |
+ |
ohs O |
| 74 |
+ |
st Si |
| 75 |
+ |
ao Al |
| 76 |
+ |
at Al |
| 77 |
+ |
mgo Mg |
| 78 |
+ |
mgh Mg |
| 79 |
+ |
cao Ca |
| 80 |
+ |
cah Ca |
| 81 |
+ |
feo Fe |
| 82 |
+ |
lio Li |
| 83 |
+ |
end AtomTypes |
| 84 |
+ |
|
| 85 |
|
begin LennardJonesAtomTypes |
| 86 |
|
//Name epsilon R0 |
| 87 |
|
o* 0.1554 3.5532 |
