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 |