# | Line 2 | Line 2 | molecule{ | |
---|---|---|
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]{ | |
# | Line 42 | Line 60 | molecule{ | |
60 | } | |
61 | ||
62 | molecule{ | |
45 | – | name = "TAP"; |
46 | – | nAtoms = 1; |
47 | – | atom[0]{ |
48 | – | type = "TAP"; |
49 | – | position( 0.0, 0.0, 0.0 ); |
50 | – | orientation( 0.0, 0.0, 0.0 ); |
51 | – | } |
52 | – | } |
53 | – | |
54 | – | molecule{ |
63 | name = "TIP3P"; | |
64 | nAtoms = 3; | |
65 | atom[0]{ |
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