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lammps/tools/msi2lmp/test/correct/data.phen3_cff97
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data.phen3_cff97
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LAMMPS data file for phen3_cff97
23 atoms
23 bonds
39 angles
54 dihedrals
19 impropers
7 atom types
9 bond types
16 angle types
19 dihedral types
12 improper types
-0.483345032 3.619415522 xlo xhi
-5.980008125 2.346019268 ylo yhi
-2.715474367 0.916701555 zlo zhi
Masses
1 14.006700
2 1.007970
3 12.011150
4 1.007970
5 12.011150
6 15.999400
7 12.011150
Nonbond Coeffs
1 0.0650000000 3.2620000000
2 0.0130000000 1.0980000000
3 0.0540000000 4.0100000000
4 0.0200000000 2.9950000000
5 0.1200000000 3.9080000000
6 0.1670000000 3.5960000000
7 0.0640000000 4.0100000000
Bond Coeffs
1 1.5185 293.1700 -603.7882 629.6900
2 1.0119 448.6300 -963.1917 1248.4000
3 1.1010 341.0000 -691.8900 844.6000
4 1.5483 253.0800 -449.0300 457.3200
5 1.5330 299.6700 -501.7700 679.8100
6 1.2339 711.3500 -1543.9000 1858.6000
7 1.5010 321.9021 -521.8208 572.1628
8 1.4314 356.0904 -627.6179 1327.6345
9 1.0862 377.7644 -803.4526 894.3173
Angle Coeffs
1 110.5100 49.2170 -12.2153 -18.9667
2 106.1100 45.3280 -14.0474 1.9350
3 105.8500 72.2630 -28.1923 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 112.1300 66.4520 4.8694 37.7860
6 109.6700 37.9190 -7.3877 -8.0694
7 110.7700 41.4530 -10.6040 5.1290
8 104.4900 31.3750 -4.4023 -6.5271
9 115.0600 59.0960 -15.1430 -12.9820
10 130.0100 111.2900 -52.3390 -28.1070
11 108.4000 43.9594 -8.3924 -9.3379
12 107.6600 39.6410 -12.9210 -2.4318
13 111.0000 44.3234 -9.4454 0.0000
14 120.0500 44.7148 -22.7352 0.0000
15 118.9000 61.0226 -34.9931 0.0000
16 117.9400 35.1558 -12.4682 0.0000
Dihedral Coeffs
1 -0.2458 0.0000 -0.2789 0.0000 -0.0294 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 -0.8792 0.0000 -0.5978 0.0000 -0.3242 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -2.5999 0.0000 1.0488 0.0000 -0.2089 0.0000
6 1.7311 0.0000 1.8510 0.0000 -0.1933 0.0000
7 -0.2179 0.0000 -0.4127 0.0000 -0.1252 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 -0.2432 0.0000 0.0617 0.0000 -0.1383 0.0000
10 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000
11 -1.2767 0.0000 0.5949 0.0000 0.2379 0.0000
12 0.0972 0.0000 0.0722 0.0000 -0.2581 0.0000
13 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
14 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
15 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000
16 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000
17 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
18 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
19 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
Improper Coeffs
1 44.1500 0.0000
2 6.9644 0.0000
3 7.6012 0.0000
4 0.0000 0.0000
5 0.0000 0.0000
6 0.0000 0.0000
7 0.0000 0.0000
8 0.0000 0.0000
9 0.0000 0.0000
10 0.0000 0.0000
11 0.0000 0.0000
12 0.0000 0.0000
BondBond Coeffs
1 8.6951 1.0119 1.5185
2 2.8266 1.0119 1.0119
3 -1.4797 1.5185 1.1010
4 0.0000 1.5185 1.5483
5 16.4280 1.5185 1.5330
6 -1.1701 1.1010 1.5483
7 3.3872 1.5330 1.1010
8 16.4650 1.5330 1.5483
9 57.8750 1.5483 1.2339
10 166.5900 1.2339 1.2339
11 0.0000 1.5330 1.5010
12 5.3316 1.1010 1.1010
13 2.9168 1.1010 1.5010
14 12.0676 1.5010 1.4314
15 68.2856 1.4314 1.4314
16 1.0795 1.0862 1.4314
BondAngle Coeffs
1 6.2182 27.8810 1.0119 1.5185
2 10.1080 10.1080 1.0119 1.0119
3 50.0180 15.8820 1.5185 1.1010
4 0.0000 0.0000 1.5185 1.5483
5 49.7730 14.0620 1.5185 1.5330
6 14.9650 11.8650 1.1010 1.5483
7 20.7540 11.4210 1.5330 1.1010
8 23.0840 19.1590 1.5330 1.5483
9 51.5840 62.0560 1.5483 1.2339
10 73.3500 73.3500 1.2339 1.2339
11 0.0000 0.0000 1.5330 1.5010
12 18.1030 18.1030 1.1010 1.1010
13 11.7717 26.4608 1.1010 1.5010
14 47.0579 31.0771 1.5010 1.4314
15 28.8708 28.8708 1.4314 1.4314
16 24.2183 20.0033 1.0862 1.4314
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 115.0600 130.0100 115.0600
2 0.0000 0.0000 0.0000 120.0500 118.9000 120.0500
3 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
4 -2.0310 -2.0310 -3.6257 106.1100 110.5100 110.5100
5 -1.9852 -1.9852 -1.9852 106.1100 106.1100 106.1100
6 0.0000 0.0000 0.0000 105.8500 109.6700 0.0000
7 6.0274 7.0292 4.2440 112.1300 110.7700 105.8500
8 0.0000 0.0000 0.0000 112.1300 104.4900 0.0000
9 2.4594 -1.0033 -0.0414 110.7700 109.6700 104.4900
10 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
11 1.0827 -1.8202 2.0403 110.7700 111.0000 108.4000
12 2.3794 2.3794 3.0118 107.6600 111.0000 111.0000
AngleAngleTorsion Coeffs
1 -9.0674 110.5100 105.8500
2 0.0000 110.5100 0.0000
3 -15.9511 110.5100 112.1300
4 0.0000 0.0000 115.0600
5 -19.4570 109.6700 115.0600
6 -28.7420 104.4900 115.0600
7 -18.9263 112.1300 110.7700
8 0.0000 112.1300 108.4000
9 -12.5640 110.7700 110.7700
10 0.0000 110.7700 108.4000
11 -15.6070 110.7700 104.4900
12 0.0000 104.4900 108.4000
13 0.0000 108.4000 120.0500
14 -5.8888 111.0000 120.0500
15 4.4444 120.0500 117.9400
16 -14.4097 120.0500 118.9000
17 -4.8141 117.9400 118.9000
18 0.0000 118.9000 118.9000
19 0.3598 117.9400 117.9400
EndBondTorsion Coeffs
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.1010
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.5483
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0119 1.5330
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.2339
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.2339
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5330 1.2339
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.1010
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5185 1.5010
9 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.5010
11 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.5483
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5483 1.5010
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5330 1.4314
14 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978 1.1010 1.4314
15 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0862
16 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000 1.5010 1.4314
17 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0862 1.4314
18 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4314 1.4314
19 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0862 1.0862
MiddleBondTorsion Coeffs
1 -0.6980 0.8910 -0.1895 1.5185
2 0.0000 0.0000 0.0000 1.5185
3 -0.5922 -1.2262 0.4264 1.5185
4 0.0000 0.0000 0.0000 1.5483
5 -5.7009 0.7758 -0.4090 1.5483
6 0.6798 0.9388 -1.8478 1.5483
7 -9.8826 -3.7138 -0.1022 1.5330
8 0.0000 0.0000 0.0000 1.5330
9 -14.2610 -0.5322 -0.4864 1.5330
10 0.0000 0.0000 0.0000 1.5330
11 -13.6420 -0.8843 0.2118 1.5330
12 0.0000 0.0000 0.0000 1.5330
13 0.0000 0.0000 0.0000 1.5010
14 -5.5679 1.4083 0.3010 1.5010
15 0.0000 3.9421 0.0000 1.4314
16 0.0000 9.1792 0.0000 1.4314
17 0.0000 -1.1521 0.0000 1.4314
18 27.5989 -2.3120 0.0000 1.4314
19 0.0000 4.8228 0.0000 1.4314
BondBond13 Coeffs
1 0.0000 1.0119 1.1010
2 0.0000 1.0119 1.5483
3 0.0000 1.0119 1.5330
4 0.0000 1.5185 1.2339
5 0.0000 1.1010 1.2339
6 0.0000 1.5330 1.2339
7 0.0000 1.5185 1.1010
8 0.0000 1.5185 1.5010
9 0.0000 1.1010 1.1010
10 0.0000 1.1010 1.5010
11 0.0000 1.1010 1.5483
12 0.0000 1.5483 1.5010
13 0.0000 1.5330 1.4314
14 -3.4826 1.1010 1.4314
15 0.8743 1.5010 1.0862
16 2.5085 1.5010 1.4314
17 -6.2741 1.0862 1.4314
18 -73.6169 1.4314 1.4314
19 -1.7077 1.0862 1.0862
AngleTorsion Coeffs
1 -1.7705 -0.8407 -0.2881 -2.4112 -0.4658 -0.0738 110.5100 105.8500
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.5100 0.0000
3 -2.1025 -0.9363 0.4381 -3.5237 -0.3880 -0.4954 110.5100 112.1300
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 115.0600
5 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481 109.6700 115.0600
6 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573 104.4900 115.0600
7 -2.8694 1.6172 -1.4627 -3.4109 0.6476 -0.9584 112.1300 110.7700
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.1300 108.4000
9 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 110.7700 108.4000
11 3.9318 2.2235 0.3670 1.6575 -0.4577 0.3610 110.7700 104.4900
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 104.4900 108.4000
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 120.0500
14 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237 111.0000 120.0500
15 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400
16 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000 120.0500 118.9000
17 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
18 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
19 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
Atoms
1 0 1 -0.045000 0.109592088 -0.199880913 0.000000478
2 0 2 0.280000 -0.124733858 -1.202872038 -0.000001981
3 0 2 0.280000 -0.285811990 0.244572327 0.840843439
4 0 2 0.280000 -0.285812497 0.244576558 -0.840839982
5 0 3 -0.078000 1.560634732 -0.038402185 0.000000465
6 0 4 0.053000 1.972637177 -0.500293911 0.916701555
7 0 5 0.297400 1.942531705 1.422506809 0.000000450
8 0 6 -0.533700 3.187694550 1.672445178 0.000000438
9 0 6 -0.533700 1.070737839 2.346019268 0.000000449
10 0 3 -0.106000 2.174581766 -0.718786478 -1.261021852
11 0 4 0.053000 1.839982390 -0.182426706 -2.172762394
12 0 4 0.053000 3.272250891 -0.569177628 -1.261509657
13 0 7 0.000000 1.889680982 -2.218492746 -1.435816169
14 0 7 -0.130530 0.737977445 -2.629161119 -2.116767168
15 0 4 0.130530 0.061427273 -1.894254208 -2.533302307
16 0 7 -0.130530 0.424228579 -3.980331659 -2.214080095
17 0 4 0.130530 -0.483345032 -4.285143852 -2.715474367
18 0 7 -0.130530 1.268485427 -4.931880474 -1.646431088
19 0 4 0.130530 1.020345688 -5.980008125 -1.718327641
20 0 7 -0.130530 2.423752546 -4.531005859 -0.977356374
21 0 4 0.130530 3.074717045 -5.268786907 -0.531340718
22 0 7 -0.130530 2.733307123 -3.177516222 -0.869901538
23 0 4 0.130530 3.619415522 -2.873045444 -0.331384182
Bonds
1 1 1 5
2 2 1 2
3 2 1 3
4 2 1 4
5 3 5 6
6 4 5 7
7 5 5 10
8 6 7 9
9 6 7 8
10 3 10 11
11 3 10 12
12 7 10 13
13 8 13 14
14 8 13 22
15 9 15 14
16 8 14 16
17 9 17 16
18 8 16 18
19 9 19 18
20 8 18 20
21 9 21 20
22 8 20 22
23 9 23 22
Angles
1 1 2 1 5
2 1 3 1 5
3 1 4 1 5
4 2 2 1 3
5 2 2 1 4
6 2 3 1 4
7 3 1 5 6
8 4 1 5 7
9 5 1 5 10
10 6 6 5 7
11 7 10 5 6
12 8 10 5 7
13 9 5 7 9
14 9 5 7 8
15 10 9 7 8
16 7 5 10 11
17 7 5 10 12
18 11 5 10 13
19 12 11 10 12
20 13 11 10 13
21 13 12 10 13
22 14 10 13 14
23 14 10 13 22
24 15 14 13 22
25 16 15 14 13
26 15 13 14 16
27 16 15 14 16
28 16 17 16 14
29 15 14 16 18
30 16 17 16 18
31 16 19 18 16
32 15 16 18 20
33 16 19 18 20
34 16 21 20 18
35 15 18 20 22
36 16 21 20 22
37 16 23 22 20
38 15 20 22 13
39 16 23 22 13
Dihedrals
1 1 2 1 5 6
2 2 2 1 5 7
3 3 2 1 5 10
4 1 3 1 5 6
5 2 3 1 5 7
6 3 3 1 5 10
7 1 4 1 5 6
8 2 4 1 5 7
9 3 4 1 5 10
10 4 1 5 7 9
11 4 1 5 7 8
12 5 6 5 7 9
13 5 6 5 7 8
14 6 10 5 7 9
15 6 10 5 7 8
16 7 1 5 10 11
17 7 1 5 10 12
18 8 1 5 10 13
19 9 6 5 10 11
20 9 6 5 10 12
21 10 6 5 10 13
22 11 11 10 5 7
23 11 12 10 5 7
24 12 7 5 10 13
25 13 5 10 13 14
26 13 5 10 13 22
27 14 11 10 13 14
28 14 11 10 13 22
29 14 12 10 13 14
30 14 12 10 13 22
31 15 10 13 14 15
32 16 10 13 14 16
33 17 15 14 13 22
34 18 22 13 14 16
35 16 10 13 22 20
36 15 10 13 22 23
37 18 14 13 22 20
38 17 23 22 13 14
39 17 17 16 14 13
40 18 13 14 16 18
41 19 15 14 16 17
42 17 15 14 16 18
43 17 19 18 16 14
44 18 14 16 18 20
45 19 17 16 18 19
46 17 17 16 18 20
47 17 21 20 18 16
48 18 16 18 20 22
49 19 19 18 20 21
50 17 19 18 20 22
51 17 23 22 20 18
52 18 18 20 22 13
53 19 21 20 22 23
54 17 21 20 22 13
Impropers
1 1 5 7 9 8
2 2 10 13 14 22
3 3 15 14 13 16
4 3 17 16 14 18
5 3 19 18 16 20
6 3 21 20 18 22
7 3 23 22 20 13
8 4 2 1 3 5
9 4 2 1 4 5
10 4 3 1 4 5
11 5 2 1 3 4
12 6 1 5 6 7
13 7 1 5 10 6
14 8 1 5 10 7
15 9 10 5 6 7
16 10 5 10 11 12
17 11 5 10 11 13
18 11 5 10 12 13
19 12 11 10 12 13
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