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Merge pull request #359 from gaiaperaja/main
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@carlocamilloni
carlocamilloni authored Mar 1, 2024
2 parents bf5924d + 57a3d70 commit 2157431
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Showing 2 changed files with 329 additions and 116 deletions.
113 changes: 57 additions & 56 deletions multi-ego-basic.ff/dppc.itp
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Original file line number Diff line number Diff line change
Expand Up @@ -114,61 +114,62 @@ DPPC 3
48 49 2 gb_27
49 50 2 gb_27

[ pairs ]
; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
1 6 1
2 6 1
3 6 1
4 7 1
5 8 1
6 9 1
6 10 1
6 11 1
7 12 1
8 13 1
9 12 1
10 12 1
11 14 1
11 32 1
12 15 1
12 33 1
13 16 1
13 17 1
13 34 1
14 18 1
14 33 1
15 19 1
15 32 1
16 18 1
17 20 1
18 21 1
19 22 1
20 23 1
21 24 1
22 25 1
23 26 1
24 27 1
25 28 1
26 29 1
27 30 1
28 31 1
32 35 1
32 36 1
33 37 1
34 38 1
35 37 1
36 39 1
37 40 1
38 41 1
39 42 1
40 43 1
41 44 1
42 45 1
43 46 1
44 47 1
45 48 1
46 49 1
47 50 1

[ pairs ]
; ai aj func c6 c12 ; probability rc_probability source
1 6 1 0.000000e+00 3.484150e-06 ; 1.0 1.0 1-4
2 6 1 0.000000e+00 3.484150e-06 ; 1.0 1.0 1-4
3 6 1 0.000000e+00 3.484150e-06 ; 1.0 1.0 1-4
4 7 1 0.000000e+00 6.627670e-07 ; 1.0 1.0 1-4
5 8 1 0.000000e+00 1.000000e-07 ; 1.0 1.0 1-4
6 9 1 0.000000e+00 4.894960e-07 ; 1.0 1.0 1-4
6 10 1 0.000000e+00 4.894960e-07 ; 1.0 1.0 1-4
6 11 1 0.000000e+00 2.225980e-07 ; 1.0 1.0 1-4
7 12 1 0.000000e+00 2.225980e-07 ; 1.0 1.0 1-4
8 13 1 0.000000e+00 4.894960e-07 ; 1.0 1.0 1-4
9 12 1 0.000000e+00 4.894960e-07 ; 1.0 1.0 1-4
10 12 1 0.000000e+00 4.226070e-07 ; 1.0 1.0 1-4
11 14 1 0.000000e+00 2.225980e-07 ; 1.0 1.0 1-4
11 32 1 0.000000e+00 2.225980e-07 ; 1.0 1.0 1-4
12 15 1 0.000000e+00 5.860050e-07 ; 1.0 1.0 1-4
12 33 1 0.000000e+00 5.860050e-07 ; 1.0 1.0 1-4
13 16 1 0.000000e+00 4.153500e-07 ; 1.0 1.0 1-4
13 17 1 0.000000e+00 1.826820e-07 ; 1.0 1.0 1-4
13 34 1 0.000000e+00 1.826820e-07 ; 1.0 1.0 1-4
14 18 1 0.000000e+00 3.558820e-07 ; 1.0 1.0 1-4
14 33 1 0.000000e+00 3.558820e-07 ; 1.0 1.0 1-4
15 19 1 0.000000e+00 1.583490e-06 ; 1.0 1.0 1-4
15 32 1 0.000000e+00 1.583490e-06 ; 1.0 1.0 1-4
16 18 1 0.000000e+00 5.700560e-07 ; 1.0 1.0 1-4
17 20 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
18 21 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
19 22 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
20 23 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
21 24 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
22 25 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
23 26 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
24 27 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
25 28 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
26 29 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
27 30 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
28 31 1 0.000000e+00 5.759910e-06 ; 1.0 1.0 1-4
32 35 1 0.000000e+00 5.700560e-07 ; 1.0 1.0 1-4
32 36 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
33 37 1 0.000000e+00 5.700560e-07 ; 1.0 1.0 1-4
34 38 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
35 37 1 0.000000e+00 5.700560e-07 ; 1.0 1.0 1-4
36 39 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
37 40 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
38 41 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
39 42 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
40 43 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
41 44 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
42 45 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
43 46 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
44 47 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
45 48 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
46 49 1 0.000000e+00 4.631670e-06 ; 1.0 1.0 1-4
47 50 1 0.000000e+00 5.759910e-06 ; 1.0 1.0 1-4

[ angles ]
; ai aj ak funct angle fc
Expand Down Expand Up @@ -238,7 +239,7 @@ DPPC 3
34 33 35 36 2 gi_1 ; planarity of sn-1 carbonyl

[ dihedrals ]
; ai aj ak al funct ph0 cp mult
; ai aj ak al funct ph0 cp mult
1 4 5 6 1 gd_29
4 5 6 7 1 gd_4
4 5 6 7 1 gd_36
Expand Down
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