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lammps/examples/cmap/gagg.data
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Created by charmm2lammps v1.8.2.6 beta on Sun Mar 20 00:26:35 EDT 2016
34 atoms
33 bonds
57 angles
75 dihedrals
7 impropers
2 crossterms
13 atom types
15 bond types
30 angle types
42 dihedral types
5 improper types
-34.414709 45.585291 xlo xhi
-36.134827 43.865173 ylo yhi
-39.349142 40.650858 zlo zhi
Masses
1 1.008 # H
2 1.008 # HC
3 1.008 # HA
4 1.008 # HB
5 12.011 # C
6 12.011 # CT1
7 12.011 # CT2
8 12.011 # CT3
9 12.011 # CC
10 14.007 # NH1
11 14.007 # NH3
12 15.999 # O
13 15.999 # OC
Pair Coeffs
1 0.046 0.400013524445 0.046 0.400013524445 # H
2 0.046 0.400013524445 0.046 0.400013524445 # HC
3 0.022 2.35197261589 0.022 2.35197261589 # HA
4 0.022 2.35197261589 0.022 2.35197261589 # HB
5 0.11 3.56359487256 0.11 3.56359487256 # C
6 0.02 4.05358916754 0.01 3.38541512893 # CT1
7 0.055 3.87540942391 0.01 3.38541512893 # CT2
8 0.08 3.67050271874 0.01 3.38541512893 # CT3
9 0.07 3.56359487256 0.07 3.56359487256 # CC
10 0.2 3.29632525712 0.2 2.76178602624 # NH1
11 0.2 3.29632525712 0.2 3.29632525712 # NH3
12 0.12 3.02905564168 0.12 2.49451641079 # O
13 0.12 3.02905564168 0.12 3.02905564168 # OC
Atoms
1 1 11 -0.3 0.0088076654 -0.0395361015 -0.0125765907 # NH3
2 1 2 0.33 -0.3781208354 -1.0038773849 -0.01724272 # HC
3 1 2 0.33 -0.3448285543 0.4901827566 -0.8403800387 # HC
4 1 2 0.33 -0.3306420078 0.4732826156 0.8294424358 # HC
5 1 7 0.13 1.526230489 -0.0164860529 -0.0402820599 # CT2
6 1 4 0.09 1.8596639218 -0.5263587482 -0.9333647137 # HB
7 1 4 0.09 1.8904342902 -0.4510777655 0.8809945249 # HB
8 1 5 0.51 2.0135471936 1.4020233344 -0.1137107587 # C
9 1 12 -0.51 1.1818164992 2.2781068718 -0.313197467 # O
10 2 10 -0.47 3.3194424268 1.666672014 0.0713249543 # NH1
11 2 1 0.31 4.0409429153 0.9783582555 0.1693897169 # H
12 2 6 0.07 3.8529467728 3.0161771739 0.0690818527 # CT1
13 2 4 0.09 3.5315723829 3.5134434764 -0.8378950509 # HB
14 2 8 -0.27 3.3981217437 3.8178727883 1.3071600161 # CT3
15 2 3 0.09 2.2921877645 3.9163330652 1.3111957959 # HA
16 2 3 0.09 3.7142964083 3.3104118688 2.2424399743 # HA
17 2 3 0.09 3.8238672849 4.8446179852 1.2978564897 # HA
18 2 5 0.51 5.3731873136 2.946062408 0.0042414688 # C
19 2 12 -0.51 5.9268816775 1.8488403755 0.0011766847 # O
20 3 10 -0.47 6.0445386951 4.1111769168 -0.0636349698 # NH1
21 3 1 0.31 5.5768514013 4.9972489389 -0.0653583036 # H
22 3 7 -0.02 7.4911642129 4.2772062416 -0.0346088891 # CT2
23 3 4 0.09 7.9218377956 3.8786283786 -0.9407244447 # HB
24 3 4 0.09 7.8877470687 3.8607990619 0.8803359097 # HB
25 3 5 0.51 7.7351287723 5.7597169026 -0.0088736611 # C
26 3 12 -0.51 6.7657462979 6.5189223559 0.005150418 # O
27 4 10 -0.47 9.0014031015 6.1940849758 -0.0045995102 # NH1
28 4 1 0.31 9.8272711181 5.6225413025 -0.008448093 # H
29 4 7 -0.02 9.4067557288 7.5845263022 0.0016383819 # CT2
30 4 4 0.09 9.0736276253 8.0578903151 0.9119901724 # HB
31 4 4 0.09 9.0736165596 8.064051906 -0.9055419386 # HB
32 4 9 0.34 10.9382207556 7.612479283 0.0008762597 # CC
33 4 13 -0.67 11.5487033003 6.5062943609 -0.0007524693 # OC
34 4 13 -0.67 11.5055524841 8.734223435 0.0013684148 # OC
Bond Coeffs
1 250 1.49 # C CT1
2 250 1.49 # C CT2
3 370 1.345 # C NH1
4 620 1.23 # C O
5 200 1.522 # CC CT2
6 525 1.26 # CC OC
7 222.5 1.538 # CT1 CT3
8 330 1.08 # CT1 HB
9 320 1.43 # CT1 NH1
10 330 1.08 # CT2 HB
11 320 1.43 # CT2 NH1
12 200 1.48 # CT2 NH3
13 322 1.111 # CT3 HA
14 440 0.997 # H NH1
15 403 1.04 # HC NH3
Bonds
1 15 2 1 # HC NH3
2 15 3 1 # HC NH3
3 15 4 1 # HC NH3
4 12 1 5 # CT2 NH3
5 2 8 5 # C CT2
6 3 8 10 # C NH1
7 10 5 6 # CT2 HB
8 10 5 7 # CT2 HB
9 4 9 8 # C O
10 7 14 12 # CT1 CT3
11 14 10 11 # H NH1
12 9 10 12 # CT1 NH1
13 1 18 12 # C CT1
14 3 18 20 # C NH1
15 8 12 13 # CT1 HB
16 13 14 15 # CT3 HA
17 13 14 16 # CT3 HA
18 13 14 17 # CT3 HA
19 4 19 18 # C O
20 14 20 21 # H NH1
21 11 20 22 # CT2 NH1
22 2 25 22 # C CT2
23 3 25 27 # C NH1
24 10 22 23 # CT2 HB
25 10 22 24 # CT2 HB
26 4 26 25 # C O
27 14 27 28 # H NH1
28 11 27 29 # CT2 NH1
29 5 32 29 # CC CT2
30 10 29 30 # CT2 HB
31 10 29 31 # CT2 HB
32 6 32 34 # CC OC
33 6 32 33 # CC OC
Angle Coeffs
1 52 108 0 0 # C CT1 CT3
2 50 109.5 0 0 # C CT1 HB
3 50 107 0 0 # C CT1 NH1
4 50 109.5 0 0 # C CT2 HB
5 50 107 0 0 # C CT2 NH1
6 43.7 110 0 0 # C CT2 NH3
7 50 120 0 0 # C NH1 CT1
8 50 120 0 0 # C NH1 CT2
9 34 123 0 0 # C NH1 H
10 50 109.5 0 0 # CC CT2 HB
11 50 107 0 0 # CC CT2 NH1
12 80 116.5 0 0 # CT1 C NH1
13 80 121 0 0 # CT1 C O
14 33.43 110.1 22.53 2.179 # CT1 CT3 HA
15 35 117 0 0 # CT1 NH1 H
16 80 116.5 0 0 # CT2 C NH1
17 80 121 0 0 # CT2 C O
18 40 118 50 2.388 # CT2 CC OC
19 35 117 0 0 # CT2 NH1 H
20 30 109.5 20 2.074 # CT2 NH3 HC
21 35 111 0 0 # CT3 CT1 HB
22 70 113.5 0 0 # CT3 CT1 NH1
23 35.5 108.4 5.4 1.802 # HA CT3 HA
24 48 108 0 0 # HB CT1 NH1
25 36 115 0 0 # HB CT2 HB
26 48 108 0 0 # HB CT2 NH1
27 51.5 107.5 0 0 # HB CT2 NH3
28 44 109.5 0 0 # HC NH3 HC
29 80 122.5 0 0 # NH1 C O
30 100 124 70 2.225 # OC CC OC
Angles
1 28 2 1 3 # HC NH3 HC
2 28 2 1 4 # HC NH3 HC
3 20 2 1 5 # CT2 NH3 HC
4 28 3 1 4 # HC NH3 HC
5 20 3 1 5 # CT2 NH3 HC
6 20 4 1 5 # CT2 NH3 HC
7 27 1 5 6 # HB CT2 NH3
8 27 1 5 7 # HB CT2 NH3
9 6 1 5 8 # C CT2 NH3
10 25 6 5 7 # HB CT2 HB
11 4 6 5 8 # C CT2 HB
12 4 7 5 8 # C CT2 HB
13 17 5 8 9 # CT2 C O
14 16 5 8 10 # CT2 C NH1
15 29 9 8 10 # NH1 C O
16 9 8 10 11 # C NH1 H
17 7 8 10 12 # C NH1 CT1
18 15 11 10 12 # CT1 NH1 H
19 24 10 12 13 # HB CT1 NH1
20 22 10 12 14 # CT3 CT1 NH1
21 3 10 12 18 # C CT1 NH1
22 21 13 12 14 # CT3 CT1 HB
23 2 13 12 18 # C CT1 HB
24 1 14 12 18 # C CT1 CT3
25 14 12 14 15 # CT1 CT3 HA
26 14 12 14 16 # CT1 CT3 HA
27 14 12 14 17 # CT1 CT3 HA
28 23 15 14 16 # HA CT3 HA
29 23 15 14 17 # HA CT3 HA
30 23 16 14 17 # HA CT3 HA
31 13 12 18 19 # CT1 C O
32 12 12 18 20 # CT1 C NH1
33 29 19 18 20 # NH1 C O
34 9 18 20 21 # C NH1 H
35 8 18 20 22 # C NH1 CT2
36 19 21 20 22 # CT2 NH1 H
37 26 20 22 23 # HB CT2 NH1
38 26 20 22 24 # HB CT2 NH1
39 5 20 22 25 # C CT2 NH1
40 25 23 22 24 # HB CT2 HB
41 4 23 22 25 # C CT2 HB
42 4 24 22 25 # C CT2 HB
43 17 22 25 26 # CT2 C O
44 16 22 25 27 # CT2 C NH1
45 29 26 25 27 # NH1 C O
46 9 25 27 28 # C NH1 H
47 8 25 27 29 # C NH1 CT2
48 19 28 27 29 # CT2 NH1 H
49 26 27 29 30 # HB CT2 NH1
50 26 27 29 31 # HB CT2 NH1
51 11 27 29 32 # CC CT2 NH1
52 25 30 29 31 # HB CT2 HB
53 10 30 29 32 # CC CT2 HB
54 10 31 29 32 # CC CT2 HB
55 18 29 32 33 # CT2 CC OC
56 18 29 32 34 # CT2 CC OC
57 30 33 32 34 # OC CC OC
Dihedral Coeffs
1 0.2 3 0 1 # C CT1 CT3 HA
2 0.2 1 180 1 # C CT1 NH1 C
3 0 1 0 1 # C CT1 NH1 H
4 0.2 1 180 1 # C CT2 NH1 C
5 0 1 0 1 # C CT2 NH1 H
6 0.1 3 0 1 # C CT2 NH3 HC
7 1.8 1 0 1 # C NH1 CT1 CT3
8 0 1 0 1 # C NH1 CT1 HB
9 0.2 1 180 1 # C NH1 CT2 CC
10 0 1 0 1 # C NH1 CT2 HB
11 0 1 0 1 # CC CT2 NH1 H
12 1.6 1 0 1 # CT1 C NH1 CT2
13 2.5 2 180 0 # CT1 C NH1 CT2
14 2.5 2 180 1 # CT1 C NH1 H
15 1.6 1 0 1 # CT1 NH1 C CT2
16 2.5 2 180 0 # CT1 NH1 C CT2
17 2.5 2 180 1 # CT1 NH1 C O
18 1.6 1 0 1 # CT2 C NH1 CT2
19 2.5 2 180 0 # CT2 C NH1 CT2
20 2.5 2 180 1 # CT2 C NH1 H
21 2.5 2 180 1 # CT2 NH1 C O
22 0 1 0 1 # CT3 CT1 C NH1
23 1.4 1 0 1 # CT3 CT1 C O
24 0 1 0 1 # CT3 CT1 NH1 H
25 2.5 2 180 1 # H NH1 C O
26 0 1 0 1 # H NH1 CT1 HB
27 0 1 0 1 # H NH1 CT2 HB
28 0.2 3 0 1 # HA CT3 CT1 HB
29 0.2 3 0 1 # HA CT3 CT1 NH1
30 0 1 0 1 # HB CT1 C NH1
31 0 1 0 1 # HB CT1 C O
32 0 1 0 1 # HB CT2 C NH1
33 0 1 0 1 # HB CT2 C O
34 0.05 6 180 1 # HB CT2 CC OC
35 0.1 3 0 1 # HB CT2 NH3 HC
36 0.6 1 0 1 # NH1 C CT1 NH1
37 0.6 1 0 1 # NH1 C CT2 NH1
38 0.4 1 0 1 # NH1 C CT2 NH3
39 0 1 0 1 # NH1 CT1 C O
40 0 1 0 1 # NH1 CT2 C O
41 0.05 6 180 1 # NH1 CT2 CC OC
42 0 1 0 1 # NH3 CT2 C O
Dihedrals
1 42 1 5 8 9 # NH3 CT2 C O
2 38 1 5 8 10 # NH1 C CT2 NH3
3 35 2 1 5 6 # HB CT2 NH3 HC
4 35 2 1 5 7 # HB CT2 NH3 HC
5 6 2 1 5 8 # C CT2 NH3 HC
6 35 3 1 5 6 # HB CT2 NH3 HC
7 35 3 1 5 7 # HB CT2 NH3 HC
8 6 3 1 5 8 # C CT2 NH3 HC
9 35 4 1 5 6 # HB CT2 NH3 HC
10 35 4 1 5 7 # HB CT2 NH3 HC
11 6 4 1 5 8 # C CT2 NH3 HC
12 20 5 8 10 11 # CT2 C NH1 H
13 15 5 8 10 12 # CT1 NH1 C CT2
14 16 5 8 10 12 # CT1 NH1 C CT2
15 33 6 5 8 9 # HB CT2 C O
16 32 6 5 8 10 # HB CT2 C NH1
17 33 7 5 8 9 # HB CT2 C O
18 32 7 5 8 10 # HB CT2 C NH1
19 8 8 10 12 13 # C NH1 CT1 HB
20 7 8 10 12 14 # C NH1 CT1 CT3
21 2 8 10 12 18 # C CT1 NH1 C
22 25 9 8 10 11 # H NH1 C O
23 17 9 8 10 12 # CT1 NH1 C O
24 29 10 12 14 15 # HA CT3 CT1 NH1
25 29 10 12 14 16 # HA CT3 CT1 NH1
26 29 10 12 14 17 # HA CT3 CT1 NH1
27 39 10 12 18 19 # NH1 CT1 C O
28 36 10 12 18 20 # NH1 C CT1 NH1
29 26 11 10 12 13 # H NH1 CT1 HB
30 24 11 10 12 14 # CT3 CT1 NH1 H
31 3 11 10 12 18 # C CT1 NH1 H
32 14 12 18 20 21 # CT1 C NH1 H
33 12 12 18 20 22 # CT1 C NH1 CT2
34 13 12 18 20 22 # CT1 C NH1 CT2
35 28 13 12 14 15 # HA CT3 CT1 HB
36 28 13 12 14 16 # HA CT3 CT1 HB
37 28 13 12 14 17 # HA CT3 CT1 HB
38 31 13 12 18 19 # HB CT1 C O
39 30 13 12 18 20 # HB CT1 C NH1
40 23 14 12 18 19 # CT3 CT1 C O
41 22 14 12 18 20 # CT3 CT1 C NH1
42 1 15 14 12 18 # C CT1 CT3 HA
43 1 16 14 12 18 # C CT1 CT3 HA
44 1 17 14 12 18 # C CT1 CT3 HA
45 10 18 20 22 23 # C NH1 CT2 HB
46 10 18 20 22 24 # C NH1 CT2 HB
47 4 18 20 22 25 # C CT2 NH1 C
48 25 19 18 20 21 # H NH1 C O
49 21 19 18 20 22 # CT2 NH1 C O
50 40 20 22 25 26 # NH1 CT2 C O
51 37 20 22 25 27 # NH1 C CT2 NH1
52 27 21 20 22 23 # H NH1 CT2 HB
53 27 21 20 22 24 # H NH1 CT2 HB
54 5 21 20 22 25 # C CT2 NH1 H
55 20 22 25 27 28 # CT2 C NH1 H
56 18 22 25 27 29 # CT2 C NH1 CT2
57 19 22 25 27 29 # CT2 C NH1 CT2
58 33 23 22 25 26 # HB CT2 C O
59 32 23 22 25 27 # HB CT2 C NH1
60 33 24 22 25 26 # HB CT2 C O
61 32 24 22 25 27 # HB CT2 C NH1
62 10 25 27 29 30 # C NH1 CT2 HB
63 10 25 27 29 31 # C NH1 CT2 HB
64 9 25 27 29 32 # C NH1 CT2 CC
65 25 26 25 27 28 # H NH1 C O
66 21 26 25 27 29 # CT2 NH1 C O
67 41 27 29 32 33 # NH1 CT2 CC OC
68 41 27 29 32 34 # NH1 CT2 CC OC
69 27 28 27 29 30 # H NH1 CT2 HB
70 27 28 27 29 31 # H NH1 CT2 HB
71 11 28 27 29 32 # CC CT2 NH1 H
72 34 30 29 32 33 # HB CT2 CC OC
73 34 30 29 32 34 # HB CT2 CC OC
74 34 31 29 32 33 # HB CT2 CC OC
75 34 31 29 32 34 # HB CT2 CC OC
Improper Coeffs
1 120 0 # C CT1 NH1 O
2 120 0 # C CT2 NH1 O
3 96 0 # CC CT2 OC OC
4 20 0 # H CT1 C NH1
5 20 0 # H CT2 C NH1
Impropers
1 2 8 5 10 9 # C CT2 NH1 O
2 4 10 8 12 11 # H CT1 C NH1
3 1 18 12 20 19 # C CT1 NH1 O
4 5 20 18 22 21 # H CT2 C NH1
5 2 25 22 27 26 # C CT2 NH1 O
6 5 27 25 29 28 # H CT2 C NH1
7 3 32 29 34 33 # CC CT2 OC OC
CMAP
1 1 8 10 12 18 20
2 5 18 20 22 25 27
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