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Contribute PVA OPLS-AA/LigParGen .ff file #324

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Contribute PVA OPLS-AA/LigParGen .ff file #324

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40e8cc3
Contribute PVA oplsaaLigParGen FF file
ricalessandri May 24, 2023
7bb98a1
Rename PVA.oplsaa.LigParGen.ff -> PVA_CHter.oplsaa.LigParGen.ff
ricalessandri May 26, 2023
30fc893
Add PVA OPLS-AA/LigParGen *OH-terminated*
ricalessandri May 26, 2023
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220 changes: 220 additions & 0 deletions polyply/data/oplsaaLigParGen/PVA_CHter.oplsaa.LigParGen.ff
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Original file line number Diff line number Diff line change
@@ -0,0 +1,220 @@
[ moleculetype ]
PVA 3
[ atoms ]
1 opls_135 1 PVA C01 1 -0.2549 12.0110
2 opls_135 1 PVA C02 2 0.0816 12.0110
3 opls_154 1 PVA O03 3 -0.5880 15.9990
4 opls_140 1 PVA H04 4 0.1060 1.0080
5 opls_140 1 PVA H05 5 0.1060 1.0080
6 opls_140 1 PVA H06 6 0.1406 1.0080
7 opls_004 1 PVA H07 7 0.4087 1.0080
[ bonds ]
2 1 1 0.1529 224262.400
3 2 1 0.1410 267776.000
4 1 1 0.1090 284512.000
5 1 1 0.1090 284512.000
6 2 1 0.1090 284512.000
7 3 1 0.0945 462750.400
[ angles ]
1 2 3 1 109.500 418.400
1 2 6 1 110.700 313.800
2 3 7 1 108.500 460.240
3 2 6 1 109.500 292.880
2 1 4 1 110.700 313.800
4 1 5 1 107.800 276.144
2 1 5 1 110.700 313.800
[ dihedrals ]
[ dihedrals ]
6 2 1 5 3 0.628 1.883 0.000 -2.510 -0.000 0.000
6 2 1 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000
4 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000
5 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000
7 3 2 1 3 -0.444 3.833 0.728 -4.117 -0.000 0.000
7 3 2 6 3 0.736 2.209 0.000 -2.946 -0.000 0.000
[ pairs ]
3 4 1
3 5 1
1 7 1
4 6 1
5 6 1
6 7 1
[ moleculetype ]
CH3a 3
[ atoms ]
1 opls_135 1 CH3a C1 1 -0.2397 12.0110
2 opls_140 1 CH3a H1 2 0.0799 1.0080
3 opls_140 1 CH3a H2 3 0.0799 1.0080
4 opls_140 1 CH3a H3 4 0.0799 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 ]
[ moleculetype ]
CH3b 3
[ atoms ]
1 opls_135 1 CH3b C1 1 -0.2814 12.0110
2 opls_140 1 CH3b H1 2 0.0938 1.0080
3 opls_140 1 CH3b H2 3 0.0938 1.0080
4 opls_140 1 CH3b H3 4 0.0938 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
2 1 3 1 107.800 276.144
3 1 4 1 107.800 276.144
[ dihedrals ]
[ dihedrals ]
[ pairs ]
[link]
resname "PVA"
[ 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 +H04 1 110.700 313.800 {"comment":"intermonomer"}
C02 +C01 +H05 1 110.700 313.800 {"comment":"intermonomer"}
O03 C02 +C01 1 109.500 418.400 {"comment":"intermonomer"}
+C01 C02 H06 1 110.700 313.800 {"comment":"intermonomer"}
[ dihedrals ]
[ dihedrals ]
+C02 +C01 C02 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"}
+C02 +C01 C02 O03 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"}
+H06 +C02 +C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H04 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H05 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H04 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H06 C02 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
H05 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H05 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H04 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"}
+H05 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"}
+H04 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"}
H07 O03 C02 +C01 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"intermonomer"}
+O03 +C02 +C01 C02 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"}
[ pairs ]
C01 +C02 1 {"comment":"intermonomer"}
O03 +C02 1 {"comment":"intermonomer"}
C02 +O03 1 {"comment":"intermonomer"}
+C01 H04 1 {"comment":"intermonomer"}
+C01 H05 1 {"comment":"intermonomer"}
C01 +H04 1 {"comment":"intermonomer"}
C01 +H05 1 {"comment":"intermonomer"}
+C02 H06 1 {"comment":"intermonomer"}
+C01 H07 1 {"comment":"intermonomer"}
O03 +H04 1 {"comment":"intermonomer"}
O03 +H05 1 {"comment":"intermonomer"}
C02 +H06 1 {"comment":"intermonomer"}
H06 +H04 1 {"comment":"intermonomer"}
H06 +H05 1 {"comment":"intermonomer"}
[link]
; for bonded terms spanning three residues
resname "PVA"
[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|PVA"
[ 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 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 +H04 1 110.700 313.800 {"comment":"alpha-C-link"}
C1 +C01 +H05 1 110.700 313.800 {"comment":"alpha-C-link"}
[ dihedrals ]
[ dihedrals ]
H3 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
H1 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"}
+H06 +C02 +C01 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H04 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H04 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H05 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H05 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H04 +C01 C1 H1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+H05 +C01 C1 H1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"}
+O03 +C02 +C01 C1 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"alpha-C-link"}
[ pairs ]
C1 +O03 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"}
C1 +H06 1 {"comment":"alpha-C-link"}
H1 +H04 1 {"comment":"alpha-C-link"}
H2 +H04 1 {"comment":"alpha-C-link"}
H1 +H05 1 {"comment":"alpha-C-link"}
H3 +H04 1 {"comment":"alpha-C-link"}
H2 +H05 1 {"comment":"alpha-C-link"}
H3 +H05 1 {"comment":"alpha-C-link"}
[link]
; for bonded terms spanning three residues
resname "CH3a|PVA"
[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 "PVA|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 H1 1 110.700 313.800 {"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"}
-O03 -C02 C1 1 109.500 418.400 {"comment":"beta-C-link"}
C1 -C02 -H06 1 110.700 313.800 {"comment":"beta-C-link"}
[ dihedrals ]
[ dihedrals ]
-H05 -C01 -C02 C1 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"}
H3 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
-H04 -C01 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"}
H3 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"}
H1 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"}
H2 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"}
-H07 -O03 -C02 C1 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"beta-C-link"}
[ pairs ]
C1 -H04 1 {"comment":"beta-C-link"}
C1 -H05 1 {"comment":"beta-C-link"}
-C01 H1 1 {"comment":"beta-C-link"}
-C01 H2 1 {"comment":"beta-C-link"}
C1 -H07 1 {"comment":"beta-C-link"}
-O03 H1 1 {"comment":"beta-C-link"}
-C01 H3 1 {"comment":"beta-C-link"}
-O03 H2 1 {"comment":"beta-C-link"}
-O03 H3 1 {"comment":"beta-C-link"}
-H06 H1 1 {"comment":"beta-C-link"}
-H06 H2 1 {"comment":"beta-C-link"}
-H06 H3 1 {"comment":"beta-C-link"}
[link]
; for bonded terms spanning three residues
resname "PVA|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"}
[ citation ]
OPLSLigParGen1
OPLSLigParGen2
polyply
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