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Contribute OPLS/CM1A (LigParGen) model for PMMA #360

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Contribute OPLS/CM1A (LigParGen) model for PMMA #360

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294 changes: 294 additions & 0 deletions polyply/data/oplsaaLigParGen/PMMA.oplsaa.LigParGen.CM1A.ff
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Original file line number Diff line number Diff line change
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[ moleculetype ]
PMMA 3
[ atoms ]
1 opls_135 1 PMMA C01 1 -0.1678 12.0110
2 opls_135 1 PMMA C02 2 -0.0163 12.0110
3 opls_135 1 PMMA C03 3 -0.2534 12.0110
4 opls_145 1 PMMA C04 4 0.4292 12.0110
5 opls_002 1 PMMA O05 5 -0.4515 15.9990
6 opls_179 1 PMMA O06 6 -0.3487 15.9990
7 opls_135 1 PMMA C07 7 -0.0634 12.0110
8 opls_140 1 PMMA H01 8 0.1232 1.0080
9 opls_140 1 PMMA H02 9 0.1232 1.0080
10 opls_140 1 PMMA H03 10 0.1029 1.0080
11 opls_140 1 PMMA H04 11 0.1029 1.0080
12 opls_140 1 PMMA H05 12 0.1029 1.0080
13 opls_140 1 PMMA H06 13 0.1056 1.0080
14 opls_140 1 PMMA H07 14 0.1056 1.0080
15 opls_140 1 PMMA H08 15 0.1056 1.0080
[ bonds ]
2 1 1 0.1529 224262.400
3 2 1 0.1529 224262.400
4 2 1 0.1522 265265.600
5 4 1 0.1229 476976.000
6 4 1 0.1327 179075.200
7 6 1 0.1410 267776.000
8 1 1 0.1090 284512.000
9 1 1 0.1090 284512.000
10 3 1 0.1090 284512.000
11 3 1 0.1090 284512.000
12 3 1 0.1090 284512.000
13 7 1 0.1090 284512.000
14 7 1 0.1090 284512.000
15 7 1 0.1090 284512.000
[ angles ]
1 2 3 1 112.700 488.273
1 2 4 1 111.100 527.184
2 4 5 1 120.400 669.440
2 4 6 1 111.400 677.808
4 6 7 1 116.900 694.544
2 3 10 1 110.700 313.800
2 3 11 1 110.700 313.800
2 3 12 1 110.700 313.800
6 7 13 1 109.500 292.880
6 7 14 1 109.500 292.880
6 7 15 1 109.500 292.880
13 7 14 1 107.800 276.144
5 4 6 1 123.400 694.544
3 2 4 1 111.100 527.184
10 3 11 1 107.800 276.144
10 3 12 1 107.800 276.144
2 1 8 1 110.700 313.800
13 7 15 1 107.800 276.144
11 3 12 1 107.800 276.144
2 1 9 1 110.700 313.800
14 7 15 1 107.800 276.144
8 1 9 1 107.800 276.144
[ dihedrals ]
6 4 2 5 4 180.000 43.932 2
[ dihedrals ]
7 6 4 2 3 31.206 -9.768 -21.439 -0.000 -0.000 0.000
7 6 4 5 3 21.439 0.000 -21.439 -0.000 -0.000 0.000
10 3 2 4 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
8 1 2 4 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
12 3 2 4 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
9 1 2 4 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
11 3 2 4 3 -0.209 -0.628 0.000 0.837 -0.000 0.000
11 3 2 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000
12 3 2 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000
8 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000
9 1 2 3 3 0.628 1.883 0.000 -2.510 -0.000 0.000
10 3 2 1 3 0.628 1.883 0.000 -2.510 -0.000 0.000
13 7 6 4 3 0.414 1.243 0.000 -1.657 -0.000 0.000
14 7 6 4 3 0.414 1.243 0.000 -1.657 -0.000 0.000
15 7 6 4 3 0.414 1.243 0.000 -1.657 -0.000 0.000
5 4 2 1 3 0.000 0.000 0.000 -0.000 -0.000 0.000
5 4 2 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000
6 4 2 1 3 -1.157 -3.471 0.000 4.628 -0.000 0.000
6 4 2 3 3 -1.157 -3.471 0.000 4.628 -0.000 0.000
[ pairs ]
1 5 1
1 6 1
3 5 1
3 6 1
2 7 1
5 7 1
3 8 1
1 10 1
4 8 1
3 9 1
1 11 1
4 9 1
1 12 1
4 10 1
4 11 1
4 12 1
4 13 1
4 14 1
4 15 1
[ citation ]
OPLSLigParGen1
OPLSLigParGen2
polyply
[ moleculetype ]
CH3a 3
[ atoms ]
1 opls_135 1 CH3a C1 1 -0.2565 12.0110
2 opls_140 1 CH3a H2 2 0.0855 1.0080
3 opls_140 1 CH3a H3 3 0.0855 1.0080
4 opls_140 1 CH3a H4 4 0.0855 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 3 1 107.800 276.144
3 1 4 1 107.800 276.144
2 1 4 1 107.800 276.144
[ dihedrals ]
[ dihedrals ]
[ pairs ]
[ moleculetype ]
CH3b 3
[ atoms ]
1 opls_135 1 CH3b C1 1 -0.2553 12.0110
2 opls_140 1 CH3b H2 2 0.0851 1.0080
3 opls_140 1 CH3b H3 3 0.0851 1.0080
4 opls_140 1 CH3b H4 4 0.0851 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 3 1 107.800 276.144
3 1 4 1 107.800 276.144
2 1 4 1 107.800 276.144
[ dihedrals ]
[ dihedrals ]
[ pairs ]
[link]
resname "PMMA"
[ atoms ]
[ bonds ]
+C01 C02 1 0.1529 224262.400 {"comment":"intermonomer"}
[ angles ]
C01 C02 +C01 1 112.700 488.273 {"comment":"intermonomer"}
C02 +C01 +C02 1 112.700 488.273 {"comment":"intermonomer"}
C02 +C01 +H01 1 110.700 313.800 {"comment":"intermonomer"}
C02 +C01 +H02 1 110.700 313.800 {"comment":"intermonomer"}
C03 C02 +C01 1 112.700 488.273 {"comment":"intermonomer"}
C04 C02 +C01 1 111.100 527.184 {"comment":"intermonomer"}
[ dihedrals ]
[ dihedrals ]
+C04 +C02 +C01 C02 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"comment":"intermonomer"}
+C01 C02 C04 O05 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"}
+C01 C02 C04 O06 3 -1.157 -3.471 0.000 4.628 -0.000 0.000 {"comment":"intermonomer"}
+C02 +C01 C02 C04 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"comment":"intermonomer"}
+C02 +C01 C02 C03 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+C02 +C01 C02 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+C03 +C02 +C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+H01 +C01 C02 C04 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"intermonomer"}
+H02 +C01 C02 C04 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"intermonomer"}
H02 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H04 C03 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H01 +C01 C02 C03 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H03 C03 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H02 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H02 +C01 C02 C03 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H01 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H01 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H05 C03 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
[ pairs ]
C01 +C02 1 {"comment":"intermonomer"}
C03 +C02 1 {"comment":"intermonomer"}
C02 +C03 1 {"comment":"intermonomer"}
O05 +C01 1 {"comment":"intermonomer"}
C04 +C02 1 {"comment":"intermonomer"}
C02 +C04 1 {"comment":"intermonomer"}
O06 +C01 1 {"comment":"intermonomer"}
+C01 H01 1 {"comment":"intermonomer"}
+C01 H02 1 {"comment":"intermonomer"}
C01 +H01 1 {"comment":"intermonomer"}
+C01 H03 1 {"comment":"intermonomer"}
C01 +H02 1 {"comment":"intermonomer"}
+C01 H04 1 {"comment":"intermonomer"}
C03 +H01 1 {"comment":"intermonomer"}
+C01 H05 1 {"comment":"intermonomer"}
C04 +H01 1 {"comment":"intermonomer"}
C03 +H02 1 {"comment":"intermonomer"}
C04 +H02 1 {"comment":"intermonomer"}
[link]
; for bonded terms spanning three residues
resname "PMMA"
[dihedrals]
++C01 +C02 +C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
[pairs]
C02 ++C01 1 {"comment":"intermonomer"}
[link]
resname "CH3a|PMMA"
[ atoms ]
[ bonds ]
+C01 C1 1 0.1529 224262.400 {"comment":"alpha-C-link"}
[ angles ]
C1 +C01 +C02 1 112.700 488.273 {"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"}
+C01 C1 H4 1 110.700 313.800 {"comment":"alpha-C-link"}
C1 +C01 +H01 1 110.700 313.800 {"comment":"alpha-C-link"}
C1 +C01 +H02 1 110.700 313.800 {"comment":"alpha-C-link"}
[ dihedrals ]
[ dihedrals ]
+C04 +C02 +C01 C1 3 -4.960 6.286 1.310 -2.636 -0.000 0.000 {"comment":"alpha-C-link"}
+C03 +C02 +C01 C1 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"alpha-C-link"}
H4 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
H2 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
H3 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H01 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H01 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H02 +C01 C1 H4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H02 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H02 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H01 +C01 C1 H4 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 +C04 1 {"comment":"alpha-C-link"}
+C02 H2 1 {"comment":"alpha-C-link"}
+C02 H3 1 {"comment":"alpha-C-link"}
+C02 H4 1 {"comment":"alpha-C-link"}
H2 +H01 1 {"comment":"alpha-C-link"}
H3 +H01 1 {"comment":"alpha-C-link"}
H2 +H02 1 {"comment":"alpha-C-link"}
H4 +H01 1 {"comment":"alpha-C-link"}
H3 +H02 1 {"comment":"alpha-C-link"}
H4 +H02 1 {"comment":"alpha-C-link"}
[link]
; for bonded terms spanning three residues
resname "CH3a|PMMA"
[dihedrals]
++C01 +C02 +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 "PMMA|CH3b"
[ atoms ]
[ bonds ]
C1 -C02 1 0.1529 224262.400 {"comment":"beta-C-link"}
[ angles ]
-C01 -C02 C1 1 112.700 488.273 {"comment":"beta-C-link"}
-C02 C1 H2 1 110.700 313.800 {"comment":"beta-C-link"}
-C02 C1 H3 1 110.700 313.800 {"comment":"beta-C-link"}
-C02 C1 H4 1 110.700 313.800 {"comment":"beta-C-link"}
-C03 -C02 C1 1 112.700 488.273 {"comment":"beta-C-link"}
-C04 -C02 C1 1 111.100 527.184 {"comment":"beta-C-link"}
[ dihedrals ]
[ dihedrals ]
C1 -C02 -C04 -O05 3 0.000 0.000 0.000 -0.000 -0.000 0.000 {"comment":"beta-C-link"}
C1 -C02 -C04 -O06 3 -1.157 -3.471 0.000 4.628 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C02 -C04 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C02 -C04 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"beta-C-link"}
H4 C1 -C02 -C04 3 -0.209 -0.628 0.000 0.837 -0.000 0.000 {"comment":"beta-C-link"}
-H02 -C01 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
-H01 -C01 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H4 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C02 -C03 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C02 -C03 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
-H03 -C03 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
-H05 -C03 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
-H04 -C03 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H4 C1 -C02 -C03 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
[ pairs ]
-O05 C1 1 {"comment":"beta-C-link"}
-O06 C1 1 {"comment":"beta-C-link"}
C1 -H01 1 {"comment":"beta-C-link"}
C1 -H02 1 {"comment":"beta-C-link"}
-C01 H2 1 {"comment":"beta-C-link"}
C1 -H03 1 {"comment":"beta-C-link"}
-C01 H3 1 {"comment":"beta-C-link"}
C1 -H04 1 {"comment":"beta-C-link"}
-C03 H2 1 {"comment":"beta-C-link"}
-C01 H4 1 {"comment":"beta-C-link"}
C1 -H05 1 {"comment":"beta-C-link"}
-C04 H2 1 {"comment":"beta-C-link"}
-C03 H3 1 {"comment":"beta-C-link"}
-C04 H3 1 {"comment":"beta-C-link"}
-C03 H4 1 {"comment":"beta-C-link"}
-C04 H4 1 {"comment":"beta-C-link"}
[link]
; for bonded terms spanning three residues
resname "PMMA|CH3b"
[dihedrals]
C1 -C02 -C01 --C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link"}
[pairs]
--C02 C1 1 {"comment":"beta-C-link"}
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