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Copy pathPTMA.oplsaa.LigParGen.ff
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PTMA.oplsaa.LigParGen.ff
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[ moleculetype ]
; Name nrexcl
PTMA 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_135 1 PTMA C01 1 0.1290 12.0110
2 opls_135 1 PTMA C02 2 -0.3162 12.0110
3 opls_135 1 PTMA C03 3 0.7197 12.0110
4 opls_002 1 PTMA O04 4 -0.5893 15.9990
5 opls_179 1 PTMA O05 5 -0.5513 15.9990
6 opls_135 1 PTMA C06 6 0.7739 12.0110
7 opls_135 1 PTMA C07 7 -0.5528 12.0110
8 opls_135 1 PTMA C08 8 0.6418 12.0110
9 opls_003 1 PTMA N09 9 -0.0431 14.0070
10 opls_135 1 PTMA C10 10 0.6418 12.0110
11 opls_135 1 PTMA C11 11 -0.5528 12.0110
12 opls_135 1 PTMA C12 12 -0.3472 12.0110
13 opls_135 1 PTMA C13 13 -0.3493 12.0110
14 opls_761 1 PTMA O14 14 -0.4348 15.9990
15 opls_135 1 PTMA C15 15 -0.3493 12.0110
16 opls_135 1 PTMA C16 16 -0.3472 12.0110
17 opls_135 1 PTMA C17 17 0.0415 12.0110
18 opls_140 1 PTMA H18 18 0.0695 1.0080
19 opls_140 1 PTMA H19 19 0.0695 1.0080
20 opls_140 1 PTMA H20 20 0.0695 1.0080
21 opls_140 1 PTMA H21 21 -0.0576 1.0080
22 opls_140 1 PTMA H22 22 0.0983 1.0080
23 opls_140 1 PTMA H23 23 0.0983 1.0080
24 opls_140 1 PTMA H24 24 0.1162 1.0080
25 opls_140 1 PTMA H25 25 0.1162 1.0080
26 opls_140 1 PTMA H26 26 0.0722 1.0080
27 opls_140 1 PTMA H27 27 0.0722 1.0080
28 opls_140 1 PTMA H28 28 0.0722 1.0080
29 opls_140 1 PTMA H29 29 0.0928 1.0080
30 opls_140 1 PTMA H30 30 0.0928 1.0080
31 opls_140 1 PTMA H31 31 0.0928 1.0080
32 opls_140 1 PTMA H32 32 0.0670 1.0080
33 opls_140 1 PTMA H33 33 0.0670 1.0080
34 opls_140 1 PTMA H34 34 0.0670 1.0080
35 opls_140 1 PTMA H35 35 0.0805 1.0080
36 opls_140 1 PTMA H36 36 0.0805 1.0080
37 opls_140 1 PTMA H37 37 0.0805 1.0080
38 opls_140 1 PTMA H38 38 -0.0159 1.0080
39 opls_140 1 PTMA H39 39 -0.0159 1.0080
[ bonds ]
2 1 1 0.1529 224262.400
3 1 1 0.1522 265265.600
4 3 1 0.1229 476976.000
5 3 1 0.1327 179075.200
6 5 1 0.1410 267776.000
7 6 1 0.1529 224262.400
8 7 1 0.1529 224262.400
9 8 1 0.1449 282001.600
10 9 1 0.1449 282001.600
11 6 1 0.1529 224262.400
12 10 1 0.1529 224262.400
13 10 1 0.1529 224262.400
14 9 1 0.1270 418400.000
15 8 1 0.1529 224262.400
16 8 1 0.1529 224262.400
17 1 1 0.1529 224262.400
18 2 1 0.1090 284512.000
19 2 1 0.1090 284512.000
20 2 1 0.1090 284512.000
21 6 1 0.1090 284512.000
22 7 1 0.1090 284512.000
23 7 1 0.1090 284512.000
24 11 1 0.1090 284512.000
25 11 1 0.1090 284512.000
26 12 1 0.1090 284512.000
27 12 1 0.1090 284512.000
28 12 1 0.1090 284512.000
29 13 1 0.1090 284512.000
30 13 1 0.1090 284512.000
31 13 1 0.1090 284512.000
32 15 1 0.1090 284512.000
33 15 1 0.1090 284512.000
34 15 1 0.1090 284512.000
35 16 1 0.1090 284512.000
36 16 1 0.1090 284512.000
37 16 1 0.1090 284512.000
38 17 1 0.1090 284512.000
39 17 1 0.1090 284512.000
11 10 1 0.1529 224262.400
[ angles ]
; ai aj ak funct c0 c1 c2 c3
1 3 4 1 120.400 669.440
1 3 5 1 111.400 677.808
3 5 6 1 116.900 694.544
5 6 7 1 109.500 418.400
6 7 8 1 112.700 488.273
7 8 9 1 109.700 669.440
8 9 10 1 118.000 418.400
5 6 11 1 109.500 418.400
9 10 12 1 109.700 669.440
9 10 13 1 109.700 669.440
8 9 14 1 118.330 404.760
7 8 15 1 112.700 488.273
7 8 16 1 112.700 488.273
1 2 18 1 110.700 313.800
1 2 19 1 110.700 313.800
1 2 20 1 110.700 313.800
5 6 21 1 109.500 292.880
6 7 22 1 110.700 313.800
6 7 23 1 110.700 313.800
6 11 24 1 110.700 313.800
6 11 25 1 110.700 313.800
10 12 26 1 110.700 313.800
10 12 27 1 110.700 313.800
10 12 28 1 110.700 313.800
10 13 29 1 110.700 313.800
10 13 30 1 110.700 313.800
10 13 31 1 110.700 313.800
8 15 32 1 110.700 313.800
8 15 33 1 110.700 313.800
8 15 34 1 110.700 313.800
8 16 35 1 110.700 313.800
8 16 36 1 110.700 313.800
8 16 37 1 110.700 313.800
1 17 38 1 110.700 313.800
1 17 39 1 110.700 313.800
29 13 31 1 107.800 276.144
8 7 22 1 110.700 313.800
32 15 33 1 107.800 276.144
6 11 10 1 112.700 488.273
7 6 11 1 112.700 488.273
11 6 21 1 110.700 313.800
10 9 14 1 118.330 404.760
11 10 13 1 112.700 488.273
29 13 30 1 107.800 276.144
18 2 20 1 107.800 276.144
15 8 16 1 112.700 488.273
7 6 21 1 110.700 313.800
35 16 36 1 107.800 276.144
26 12 27 1 107.800 276.144
9 8 15 1 109.700 669.440
27 12 28 1 107.800 276.144
33 15 34 1 107.800 276.144
18 2 19 1 107.800 276.144
35 16 37 1 107.800 276.144
19 2 20 1 107.800 276.144
22 7 23 1 107.800 276.144
38 17 39 1 107.800 276.144
10 11 24 1 110.700 313.800
2 1 17 1 112.700 488.273
8 7 23 1 110.700 313.800
9 10 11 1 109.700 669.440
11 10 12 1 112.700 488.273
10 11 25 1 110.700 313.800
9 8 16 1 109.700 669.440
3 1 17 1 111.100 527.184
12 10 13 1 112.700 488.273
32 15 34 1 107.800 276.144
24 11 25 1 107.800 276.144
2 1 3 1 111.100 527.184
4 3 5 1 123.400 694.544
36 16 37 1 107.800 276.144
26 12 28 1 107.800 276.144
30 13 31 1 107.800 276.144
[ dihedrals ]
; IMPROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
14 9 8 10 4 180.000 10.460 2
5 3 1 4 4 180.000 43.932 2
; PROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
17 1 3 4 3 0.000 0.000 0.000 -0.000 -0.000 0.000
17 1 3 5 3 -1.157 -3.471 0.000 4.628 -0.000 0.000
12 10 11 6 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
10 11 6 7 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
13 10 11 6 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
16 8 7 6 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
11 6 7 8 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
15 8 7 6 3 2.301 -1.464 0.837 -1.674 -0.000 0.000
10 11 6 5 3 2.874 0.582 2.092 -5.548 -0.000 0.000
8 7 6 5 3 2.874 0.582 2.092 -5.548 -0.000 0.000
11 10 9 8 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
16 8 9 10 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
15 8 9 10 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
12 10 9 8 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
13 10 9 8 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
16 8 9 14 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
15 8 9 14 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
7 6 5 3 3 -2.197 5.201 0.527 -3.531 -0.000 0.000
11 6 5 3 3 -2.197 5.201 0.527 -3.531 -0.000 0.000
10 9 8 7 3 6.872 -9.943 3.071 -0.000 -0.000 0.000
6 5 3 1 3 31.206 -9.768 -21.439 -0.000 -0.000 0.000
6 5 3 4 3 21.439 0.000 -21.439 -0.000 -0.000 0.000
18 2 1 3 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
39 17 1 3 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
20 2 1 3 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
19 2 1 3 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
38 17 1 3 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
21 6 11 10 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 11 6 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
36 16 8 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000
36 16 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
34 15 8 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000
34 15 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
37 16 8 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000
38 17 1 2 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 7 8 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000
20 2 1 17 3 0.628 1.883 0.000 -2.510 -0.000 0.000
27 12 10 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000
27 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
21 6 7 8 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 7 6 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
28 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
37 16 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
33 15 8 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000
31 13 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000
33 15 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 11 6 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
19 2 1 17 3 0.628 1.883 0.000 -2.510 -0.000 0.000
39 17 1 2 3 0.628 1.883 0.000 -2.510 -0.000 0.000
29 13 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 11 10 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000
32 15 8 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000
29 13 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 7 8 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000
18 2 1 17 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 11 10 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 12 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 7 8 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000
35 16 8 15 3 0.628 1.883 0.000 -2.510 -0.000 0.000
31 13 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 12 10 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000
30 13 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000
32 15 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
35 16 8 7 3 0.628 1.883 0.000 -2.510 -0.000 0.000
30 13 10 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
28 12 10 13 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 11 10 12 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 7 6 11 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 7 8 16 3 0.628 1.883 0.000 -2.510 -0.000 0.000
23 7 6 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
24 11 6 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
25 11 6 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
22 7 6 21 3 0.628 1.883 0.000 -2.510 -0.000 0.000
26 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
30 13 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
33 15 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
32 15 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
29 13 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
34 15 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
31 13 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
22 7 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
27 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
36 16 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
25 11 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
23 7 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
24 11 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
35 16 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
37 16 8 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
28 12 10 9 3 0.971 2.912 0.000 -3.883 -0.000 0.000
22 7 6 5 3 0.979 2.937 0.000 -3.916 -0.000 0.000
25 11 6 5 3 0.979 2.937 0.000 -3.916 -0.000 0.000
24 11 6 5 3 0.979 2.937 0.000 -3.916 -0.000 0.000
23 7 6 5 3 0.979 2.937 0.000 -3.916 -0.000 0.000
21 6 5 3 3 0.414 1.243 0.000 -1.657 -0.000 0.000
9 8 7 6 3 -0.766 2.707 4.025 -5.966 -0.000 0.000
9 10 11 6 3 -0.766 2.707 4.025 -5.966 -0.000 0.000
4 3 1 2 3 0.000 0.000 0.000 -0.000 -0.000 0.000
14 9 10 13 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
14 9 10 11 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
14 9 8 7 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
14 9 10 12 3 1.674 0.000 -1.674 -0.000 -0.000 0.000
5 3 1 2 3 -1.157 -3.471 0.000 4.628 -0.000 0.000
[ pairs ]
2 4 1
2 5 1
1 6 1
4 6 1
3 7 1
5 8 1
3 11 1
6 9 1
5 10 1
7 10 1
6 12 1
8 11 1
6 13 1
8 12 1
8 13 1
7 14 1
6 15 1
4 17 1
6 16 1
5 17 1
11 14 1
10 15 1
12 14 1
10 16 1
13 14 1
14 15 1
14 16 1
3 18 1
3 19 1
3 20 1
3 21 1
5 22 1
5 23 1
8 21 1
5 24 1
5 25 1
10 21 1
9 22 1
7 24 1
9 23 1
7 25 1
11 22 1
9 24 1
11 23 1
9 25 1
17 18 1
9 26 1
17 19 1
12 24 1
9 27 1
17 20 1
15 22 1
13 24 1
12 25 1
11 26 1
9 28 1
16 22 1
15 23 1
13 25 1
11 27 1
9 29 1
16 23 1
13 26 1
11 28 1
9 30 1
7 32 1
13 27 1
11 29 1
9 31 1
7 33 1
2 38 1
13 28 1
12 29 1
11 30 1
9 32 1
7 34 1
3 38 1
2 39 1
12 30 1
11 31 1
9 33 1
7 35 1
3 39 1
12 31 1
9 34 1
7 36 1
9 35 1
7 37 1
9 36 1
9 37 1
16 32 1
16 33 1
16 34 1
15 35 1
15 36 1
15 37 1
21 22 1
21 23 1
21 24 1
21 25 1
[ citation ]
2023RAlessandri-Macromolecules
OPLSLigParGen1
OPLSLigParGen2
polyply