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Contribute OPLS/CM1A (LigParGen) model for PS #361

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Contribute OPLS/CM1A (LigParGen) model for PS #361

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311 changes: 311 additions & 0 deletions polyply/data/oplsaaLigParGen/PS.oplsaa.LigParGen.CM1A.ff
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Original file line number Diff line number Diff line change
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[ moleculetype ]
PS 3
[ atoms ]
1 opls_135 1 PS C01 1 -0.0676 12.0110
2 opls_145 1 PS C02 2 -0.0765 12.0110
3 opls_145 1 PS C03 3 -0.1423 12.0110
4 opls_145 1 PS C04 4 -0.1484 12.0110
5 opls_145 1 PS C05 5 -0.1514 12.0110
6 opls_145 1 PS C06 6 -0.1483 12.0110
7 opls_145 1 PS C07 7 -0.1448 12.0110
8 opls_135 1 PS C08 8 -0.1598 12.0110
9 opls_140 1 PS H09 9 0.1126 1.0080
10 opls_146 1 PS H10 10 0.1479 1.0080
11 opls_146 1 PS H11 11 0.1476 1.0080
12 opls_146 1 PS H12 12 0.1467 1.0080
13 opls_146 1 PS H13 13 0.1476 1.0080
14 opls_146 1 PS H14 14 0.1491 1.0080
15 opls_140 1 PS H15 15 0.0938 1.0080
16 opls_140 1 PS H16 16 0.0938 1.0080
[ bonds ]
2 1 1 0.1510 265265.600
3 2 1 0.1400 392459.200
4 3 1 0.1400 392459.200
5 4 1 0.1400 392459.200
6 5 1 0.1400 392459.200
7 2 1 0.1400 392459.200
8 1 1 0.1529 224262.400
9 1 1 0.1090 284512.000
10 3 1 0.1080 307105.600
11 4 1 0.1080 307105.600
12 5 1 0.1080 307105.600
13 6 1 0.1080 307105.600
14 7 1 0.1080 307105.600
15 8 1 0.1090 284512.000
16 8 1 0.1090 284512.000
7 6 1 0.1400 392459.200
[ angles ]
1 2 3 1 120.000 585.760
2 3 4 1 120.000 527.184
3 4 5 1 120.000 527.184
4 5 6 1 120.000 527.184
1 2 7 1 120.000 585.760
2 3 10 1 120.000 292.880
3 4 11 1 120.000 292.880
4 5 12 1 120.000 292.880
5 6 13 1 120.000 292.880
2 7 14 1 120.000 292.880
1 8 15 1 110.700 313.800
1 8 16 1 110.700 313.800
7 6 13 1 120.000 292.880
5 4 11 1 120.000 292.880
2 1 9 1 109.500 292.880
8 1 9 1 110.700 313.800
6 7 14 1 120.000 292.880
6 5 12 1 120.000 292.880
2 7 6 1 120.000 527.184
15 8 16 1 107.800 276.144
2 1 8 1 114.000 527.184
3 2 7 1 120.000 527.184
5 6 7 1 120.000 527.184
4 3 10 1 120.000 292.880
[ dihedrals ]
7 2 1 3 4 180.000 10.460 2
14 7 2 6 4 180.000 10.460 2
13 6 5 7 4 180.000 10.460 2
12 5 4 6 4 180.000 10.460 2
11 4 3 5 4 180.000 10.460 2
10 3 2 4 4 180.000 10.460 2
[ dihedrals ]
6 7 2 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
7 2 3 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
5 6 7 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
7 6 5 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
6 5 4 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
5 4 3 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
6 7 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
4 3 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
8 1 2 7 3 0.000 0.000 0.000 -0.000 -0.000 0.000
8 1 2 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000
13 6 7 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 5 6 7 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
10 3 2 7 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 5 4 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
13 6 5 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
11 4 5 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
14 7 6 5 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
11 4 3 2 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
14 7 2 3 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
10 3 4 5 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
14 7 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
10 3 2 1 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
11 4 3 10 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
13 6 5 12 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 5 4 11 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
14 7 6 13 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
9 1 2 7 3 0.000 0.000 0.000 -0.000 -0.000 0.000
9 1 2 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000
16 8 1 2 3 0.967 2.900 0.000 -3.866 -0.000 0.000
15 8 1 2 3 0.967 2.900 0.000 -3.866 -0.000 0.000
15 8 1 9 3 0.628 1.883 0.000 -2.510 -0.000 0.000
16 8 1 9 3 0.628 1.883 0.000 -2.510 -0.000 0.000
[ pairs ]
1 4 1
2 5 1
1 6 1
3 6 1
4 7 1
3 8 1
7 8 1
1 10 1
3 9 1
2 11 1
5 10 1
3 12 1
2 13 1
1 14 1
7 9 1
7 10 1
6 11 1
4 13 1
3 14 1
2 15 1
2 16 1
7 12 1
5 14 1
10 11 1
11 12 1
9 15 1
12 13 1
9 16 1
13 14 1
[ moleculetype ]
CH3a 3
[ atoms ]
1 opls_135 1 CH3a C1 1 -0.2382 12.0110
2 opls_140 1 CH3a H1 2 0.0794 1.0080
3 opls_140 1 CH3a H2 3 0.0794 1.0080
4 opls_140 1 CH3a H3 4 0.0794 1.0080
[ bonds ]
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[ angles ]
2 1 4 1 107.800 276.144
3 1 4 1 107.800 276.144
2 1 3 1 107.800 276.144
[ dihedrals ]
[ dihedrals ]
[ pairs ]
[ moleculetype ]
CH3b 3
[ atoms ]
1 opls_135 1 CH3b C1 1 -0.2424 12.0110
2 opls_140 1 CH3b H1 2 0.0808 1.0080
3 opls_140 1 CH3b H2 3 0.0808 1.0080
4 opls_140 1 CH3b H3 4 0.0808 1.0080
[ bonds ]
2 1 1 0.1090 284512.000
3 1 1 0.1090 284512.000
4 1 1 0.1090 284512.000
[ angles ]
3 1 4 1 107.800 276.144
2 1 3 1 107.800 276.144
2 1 4 1 107.800 276.144
[ dihedrals ]
[ dihedrals ]
[ pairs ]
[link]
resname "PS"
[ atoms ]
[ bonds ]
+C01 C08 1 0.1529 224262.400 {"comment":"intermonomer"}
[ angles ]
C01 C08 +C01 1 112.700 488.273 {"comment":"intermonomer"}
C08 +C01 +C02 1 114.000 527.184 {"comment":"intermonomer"}
C08 +C01 +C08 1 112.700 488.273 {"comment":"intermonomer"}
C08 +C01 +H09 1 110.700 313.800 {"comment":"intermonomer"}
+C01 C08 H15 1 110.700 313.800 {"comment":"intermonomer"}
+C01 C08 H16 1 110.700 313.800 {"comment":"intermonomer"}
[ dihedrals ]
[ dihedrals ]
+C07 +C02 +C01 C08 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"}
+C03 +C02 +C01 C08 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"}
+C02 +C01 C08 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+C01 C08 C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+C08 +C01 C08 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
H15 C08 +C01 +C02 3 0.967 2.900 0.000 -3.866 -0.000 0.000 {"comment":"intermonomer"}
H16 C08 +C01 +C02 3 0.967 2.900 0.000 -3.866 -0.000 0.000 {"comment":"intermonomer"}
+H09 +C01 C08 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H15 C08 +C01 +C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H16 +C08 +C01 C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H09 C01 C08 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H15 +C08 +C01 C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H16 C08 +C01 +C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H09 +C01 C08 H16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H09 +C01 C08 H15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
[ pairs ]
C02 +C01 1 {"comment":"intermonomer"}
C01 +C02 1 {"comment":"intermonomer"}
C01 +C08 1 {"comment":"intermonomer"}
C08 +C03 1 {"comment":"intermonomer"}
C08 +C07 1 {"comment":"intermonomer"}
+C01 H09 1 {"comment":"intermonomer"}
C01 +H09 1 {"comment":"intermonomer"}
+C02 H15 1 {"comment":"intermonomer"}
+C02 H16 1 {"comment":"intermonomer"}
+C08 H15 1 {"comment":"intermonomer"}
C08 +H15 1 {"comment":"intermonomer"}
+C08 H16 1 {"comment":"intermonomer"}
C08 +H16 1 {"comment":"intermonomer"}
H15 +H09 1 {"comment":"intermonomer"}
H16 +H09 1 {"comment":"intermonomer"}
[link]
; for bonded terms spanning three residues
resname "PS"
[dihedrals]
++C01 +C08 +C01 C08 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
[pairs]
C08 ++C01 1 {"comment":"intermonomer"}
[link]
resname "CH3a|PS"
[ atoms ]
[ bonds ]
+C01 C1 1 0.1529 224262.400 {"comment":"alpha-C-link"}
[ angles ]
C1 +C01 +C02 1 114.000 527.184 {"comment":"alpha-C-link"}
C1 +C01 +C08 1 112.700 488.273 {"comment":"alpha-C-link"}
+C01 C1 H1 1 110.700 313.800 {"comment":"alpha-C-link"}
+C01 C1 H2 1 110.700 313.800 {"comment":"alpha-C-link"}
+C01 C1 H3 1 110.700 313.800 {"comment":"alpha-C-link"}
C1 +C01 +H09 1 110.700 313.800 {"comment":"alpha-C-link"}
[ dihedrals ]
[ dihedrals ]
+C07 +C02 +C01 C1 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"alpha-C-link"}
+C03 +C02 +C01 C1 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"alpha-C-link"}
H3 C1 +C01 +C02 3 0.967 2.900 0.000 -3.866 -0.000 0.000 {"comment":"alpha-C-link"}
H2 C1 +C01 +C02 3 0.967 2.900 0.000 -3.866 -0.000 0.000 {"comment":"alpha-C-link"}
H1 C1 +C01 +C02 3 0.967 2.900 0.000 -3.866 -0.000 0.000 {"comment":"alpha-C-link"}
H2 C1 +C01 +C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H15 +C08 +C01 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
H3 C1 +C01 +C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
H1 C1 +C01 +C08 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H16 +C08 +C01 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H09 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H09 +C01 C1 H1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H09 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
[ pairs ]
C1 +C03 1 {"comment":"alpha-C-link"}
C1 +C07 1 {"comment":"alpha-C-link"}
+C02 H1 1 {"comment":"alpha-C-link"}
+C02 H2 1 {"comment":"alpha-C-link"}
+C02 H3 1 {"comment":"alpha-C-link"}
+C08 H1 1 {"comment":"alpha-C-link"}
+C08 H2 1 {"comment":"alpha-C-link"}
C1 +H15 1 {"comment":"alpha-C-link"}
+C08 H3 1 {"comment":"alpha-C-link"}
C1 +H16 1 {"comment":"alpha-C-link"}
H1 +H09 1 {"comment":"alpha-C-link"}
H2 +H09 1 {"comment":"alpha-C-link"}
H3 +H09 1 {"comment":"alpha-C-link"}
[link]
; for bonded terms spanning three residues
resname "CH3a|PS"
[dihedrals]
++C01 +C08 +C01 C1 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"alpha-C-link"}
[pairs]
C1 ++C01 1 {"comment":"alpha-C-link"}
[link]
resname "PS|CH3b"
[ atoms ]
[ bonds ]
C1 -C08 1 0.1529 224262.400 {"comment":"beta-C-link"}
[ angles ]
-C01 -C08 C1 1 112.700 488.273 {"comment":"beta-C-link"}
-C08 C1 H1 1 110.700 313.800 {"comment":"beta-C-link"}
-C08 C1 H2 1 110.700 313.800 {"comment":"beta-C-link"}
-C08 C1 H3 1 110.700 313.800 {"comment":"beta-C-link"}
C1 -C08 -H15 1 110.700 313.800 {"comment":"beta-C-link"}
C1 -C08 -H16 1 110.700 313.800 {"comment":"beta-C-link"}
[ dihedrals ]
[ dihedrals ]
C1 -C08 -C01 -C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link"}
-H09 -C01 -C08 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C08 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C08 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C08 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C08 -H15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C08 -H15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C08 -H16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C08 -H16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C08 -H15 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C08 -H16 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
[ pairs ]
-C02 C1 1 {"comment":"beta-C-link"}
C1 -H09 1 {"comment":"beta-C-link"}
-C01 H1 1 {"comment":"beta-C-link"}
-C01 H2 1 {"comment":"beta-C-link"}
-C01 H3 1 {"comment":"beta-C-link"}
-H15 H1 1 {"comment":"beta-C-link"}
-H16 H1 1 {"comment":"beta-C-link"}
-H15 H2 1 {"comment":"beta-C-link"}
-H16 H2 1 {"comment":"beta-C-link"}
-H15 H3 1 {"comment":"beta-C-link"}
-H16 H3 1 {"comment":"beta-C-link"}
[link]
; for bonded terms spanning three residues
resname "PS|CH3b"
[dihedrals]
C1 -C08 -C01 --C08 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link"}
[pairs]
--C08 C1 1 {"comment":"beta-C-link"}
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