Comparing trunk/OOPSE-4/samples/water/tip3p_ice/water.md (file contents):
Revision 2342 by chrisfen, Tue Oct 4 19:32:58 2005 UTC vs.
Revision 2349 by chrisfen, Thu Oct 6 18:44:32 2005 UTC
2 |
|
#define _WATER_MD_ |
3 |
|
|
4 |
|
molecule{ |
5 |
+ |
name = "Cl-"; |
6 |
+ |
nAtoms = 1; |
7 |
+ |
atom[0]{ |
8 |
+ |
type = "Cl-"; |
9 |
+ |
position(0.0, 0.0, 0.0); |
10 |
+ |
} |
11 |
+ |
} |
12 |
+ |
|
13 |
+ |
molecule{ |
14 |
+ |
name = "Na+"; |
15 |
+ |
nAtoms = 1; |
16 |
+ |
atom[0]{ |
17 |
+ |
type = "Na+"; |
18 |
+ |
position(0.0, 0.0, 0.0); |
19 |
+ |
} |
20 |
+ |
} |
21 |
+ |
|
22 |
+ |
molecule{ |
23 |
|
name = "SSD_E"; |
24 |
|
nAtoms = 1; |
25 |
|
atom[0]{ |
81 |
|
members(0, 1, 2); |
82 |
|
} |
83 |
|
|
84 |
< |
// nCutoffGroups = 1; |
85 |
< |
// cutoffGroup[0]{ |
86 |
< |
// nMembers = 3; |
87 |
< |
// members(0, 1, 2); |
88 |
< |
// } |
84 |
> |
nCutoffGroups = 1; |
85 |
> |
cutoffGroup[0]{ |
86 |
> |
nMembers = 3; |
87 |
> |
members(0, 1, 2); |
88 |
> |
} |
89 |
|
} |
90 |
|
|
91 |
|
molecule{ |
Diff Legend
– |
Removed lines |
+ |
Added lines |
< |
Changed lines |
> |
Changed lines |