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solvated_molecule.top
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solvated_molecule.top
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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 yes 0.500000 0.833333
[ atomtypes ]
;type, bondingtype, atomic_number, mass, charge, ptype, sigma, epsilon
MOL0_0 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_1 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_2 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_3 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_4 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_5 6 12.01078 0.0000000000000000 A 0.337953176162662 0.4553891161106184
MOL0_6 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_7 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_8 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_9 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_10 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_11 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_12 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_13 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_14 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_15 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_16 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL0_17 1 1.007947 0.0000000000000000 A 0.2644543413268124 0.06602135607582665
MOL1_0 8 15.99943 0.0000000000000000 A 0.3174270350936592 0.683690704
MOL1_1 1 1.007947 0.0000000000000000 A 0.1781797436280678 0
MOL1_2 1 1.007947 0.0000000000000000 A 0.1781797436280678 0
[ moleculetype ]
MOL0 3
[ atoms ]
;index, atom type, resnum, resname, name, cgnr, charge, mass
1 MOL0_0 1 MOL0 C 1 -0.076400000000 12.010780000000
2 MOL0_1 1 MOL0 C 1 -0.076400000000 12.010780000000
3 MOL0_2 1 MOL0 C 1 -0.076400000000 12.010780000000
4 MOL0_3 1 MOL0 C 1 -0.076400000000 12.010780000000
5 MOL0_4 1 MOL0 C 1 -0.076400000000 12.010780000000
6 MOL0_5 1 MOL0 C 1 -0.076400000000 12.010780000000
7 MOL0_6 1 MOL0 H 1 0.038200000000 1.007947000000
8 MOL0_7 1 MOL0 H 1 0.038200000000 1.007947000000
9 MOL0_8 1 MOL0 H 1 0.038200000000 1.007947000000
10 MOL0_9 1 MOL0 H 1 0.038200000000 1.007947000000
11 MOL0_10 1 MOL0 H 1 0.038200000000 1.007947000000
12 MOL0_11 1 MOL0 H 1 0.038200000000 1.007947000000
13 MOL0_12 1 MOL0 H 1 0.038200000000 1.007947000000
14 MOL0_13 1 MOL0 H 1 0.038200000000 1.007947000000
15 MOL0_14 1 MOL0 H 1 0.038200000000 1.007947000000
16 MOL0_15 1 MOL0 H 1 0.038200000000 1.007947000000
17 MOL0_16 1 MOL0 H 1 0.038200000000 1.007947000000
18 MOL0_17 1 MOL0 H 1 0.038200000000 1.007947000000
[ pairs ]
;ai aj funct
6 14 1
11 13 1
1 4 1
2 5 1
6 13 1
8 17 1
7 17 1
14 16 1
1 16 1
10 11 1
15 17 1
8 18 1
7 18 1
6 10 1
8 10 1
7 10 1
4 17 1
15 18 1
16 17 1
3 6 1
4 18 1
14 15 1
5 11 1
4 10 1
1 11 1
10 12 1
13 16 1
1 15 1
12 13 1
3 16 1
16 18 1
5 8 1
12 14 1
2 14 1
2 13 1
2 17 1
6 9 1
8 9 1
7 9 1
2 18 1
5 7 1
5 12 1
9 11 1
1 12 1
13 15 1
3 15 1
3 8 1
4 9 1
9 12 1
3 7 1
11 14 1
[ bonds ]
;ai aj funct r k
1 2 1 0.153362760384 180164.203623913403
1 6 1 0.153362760384 180164.203623913403
1 7 1 0.109420646075 299423.062557625177
1 8 1 0.109420646075 299423.062557625177
2 3 1 0.153362760384 180164.203623913403
2 9 1 0.109420646075 299423.062557625177
2 10 1 0.109420646075 299423.062557625177
3 4 1 0.153362760384 180164.203623913403
3 11 1 0.109420646075 299423.062557625177
3 12 1 0.109420646075 299423.062557625177
4 5 1 0.153362760384 180164.203623913403
4 13 1 0.109420646075 299423.062557625177
4 14 1 0.109420646075 299423.062557625177
5 6 1 0.153362760384 180164.203623913403
5 15 1 0.109420646075 299423.062557625177
5 16 1 0.109420646075 299423.062557625177
6 17 1 0.109420646075 299423.062557625177
6 18 1 0.109420646075 299423.062557625177
[ angles ]
;ai aj ak funct theta k
1 2 3 1 109.938052758400 558.616871667870
1 2 9 1 109.938052758400 558.616871667870
1 2 10 1 109.938052758400 558.616871667870
1 6 5 1 109.938052758400 558.616871667870
1 6 17 1 109.938052758400 558.616871667870
1 6 18 1 109.938052758400 558.616871667870
2 1 6 1 109.938052758400 558.616871667870
2 1 7 1 109.938052758400 558.616871667870
2 1 8 1 109.938052758400 558.616871667870
2 3 4 1 109.938052758400 558.616871667870
2 3 11 1 109.938052758400 558.616871667870
2 3 12 1 109.938052758400 558.616871667870
3 2 9 1 109.938052758400 558.616871667870
3 2 10 1 109.938052758400 558.616871667870
3 4 5 1 109.938052758400 558.616871667870
3 4 13 1 109.938052758400 558.616871667870
3 4 14 1 109.938052758400 558.616871667870
4 3 11 1 109.938052758400 558.616871667870
4 3 12 1 109.938052758400 558.616871667870
4 5 6 1 109.938052758400 558.616871667870
4 5 15 1 109.938052758400 558.616871667870
4 5 16 1 109.938052758400 558.616871667870
5 4 13 1 109.938052758400 558.616871667870
5 4 14 1 109.938052758400 558.616871667870
5 6 17 1 109.938052758400 558.616871667870
5 6 18 1 109.938052758400 558.616871667870
6 1 7 1 109.938052758400 558.616871667870
6 1 8 1 109.938052758400 558.616871667870
6 5 15 1 109.938052758400 558.616871667870
6 5 16 1 109.938052758400 558.616871667870
7 1 8 1 108.354313526900 307.746905535118
9 2 10 1 108.354313526900 307.746905535118
11 3 12 1 108.354313526900 307.746905535118
13 4 14 1 108.354313526900 307.746905535118
15 5 16 1 108.354313526900 307.746905535118
17 6 18 1 108.354313526900 307.746905535118
[ dihedrals ]
;ai aj ak al funct phi k
1 2 3 4 1 0.000000000000 1.485180939794 3
1 2 3 4 1 180.000000000000 1.003870393595 2
1 2 3 4 1 180.000000000000 3.830912901421 1
1 2 3 11 1 0.000000000000 0.412282083439 3
1 2 3 12 1 0.000000000000 0.412282083439 3
1 6 5 4 1 0.000000000000 1.485180939794 3
1 6 5 4 1 180.000000000000 1.003870393595 2
1 6 5 4 1 180.000000000000 3.830912901421 1
1 6 5 15 1 0.000000000000 0.412282083439 3
1 6 5 16 1 0.000000000000 0.412282083439 3
2 1 6 5 1 0.000000000000 1.485180939794 3
2 1 6 5 1 180.000000000000 1.003870393595 2
2 1 6 5 1 180.000000000000 3.830912901421 1
2 1 6 17 1 0.000000000000 0.412282083439 3
2 1 6 18 1 0.000000000000 0.412282083439 3
2 3 4 5 1 0.000000000000 1.485180939794 3
2 3 4 5 1 180.000000000000 1.003870393595 2
2 3 4 5 1 180.000000000000 3.830912901421 1
2 3 4 13 1 0.000000000000 0.412282083439 3
2 3 4 14 1 0.000000000000 0.412282083439 3
3 2 1 6 1 0.000000000000 1.485180939794 3
3 2 1 6 1 180.000000000000 1.003870393595 2
3 2 1 6 1 180.000000000000 3.830912901421 1
3 2 1 7 1 0.000000000000 0.412282083439 3
3 2 1 8 1 0.000000000000 0.412282083439 3
3 4 5 6 1 0.000000000000 1.485180939794 3
3 4 5 6 1 180.000000000000 1.003870393595 2
3 4 5 6 1 180.000000000000 3.830912901421 1
3 4 5 15 1 0.000000000000 0.412282083439 3
3 4 5 16 1 0.000000000000 0.412282083439 3
4 3 2 9 1 0.000000000000 0.412282083439 3
4 3 2 10 1 0.000000000000 0.412282083439 3
4 5 6 17 1 0.000000000000 0.412282083439 3
4 5 6 18 1 0.000000000000 0.412282083439 3
5 4 3 11 1 0.000000000000 0.412282083439 3
5 4 3 12 1 0.000000000000 0.412282083439 3
5 6 1 7 1 0.000000000000 0.412282083439 3
5 6 1 8 1 0.000000000000 0.412282083439 3
6 1 2 9 1 0.000000000000 0.412282083439 3
6 1 2 10 1 0.000000000000 0.412282083439 3
6 5 4 13 1 0.000000000000 0.412282083439 3
6 5 4 14 1 0.000000000000 0.412282083439 3
7 1 2 9 1 0.000000000000 0.953929629431 3
7 1 2 10 1 0.000000000000 0.953929629431 3
7 1 6 17 1 0.000000000000 0.953929629431 3
7 1 6 18 1 0.000000000000 0.953929629431 3
8 1 2 9 1 0.000000000000 0.953929629431 3
8 1 2 10 1 0.000000000000 0.953929629431 3
8 1 6 17 1 0.000000000000 0.953929629431 3
8 1 6 18 1 0.000000000000 0.953929629431 3
9 2 3 11 1 0.000000000000 0.953929629431 3
9 2 3 12 1 0.000000000000 0.953929629431 3
10 2 3 11 1 0.000000000000 0.953929629431 3
10 2 3 12 1 0.000000000000 0.953929629431 3
11 3 4 13 1 0.000000000000 0.953929629431 3
11 3 4 14 1 0.000000000000 0.953929629431 3
12 3 4 13 1 0.000000000000 0.953929629431 3
12 3 4 14 1 0.000000000000 0.953929629431 3
13 4 5 15 1 0.000000000000 0.953929629431 3
13 4 5 16 1 0.000000000000 0.953929629431 3
14 4 5 15 1 0.000000000000 0.953929629431 3
14 4 5 16 1 0.000000000000 0.953929629431 3
15 5 6 17 1 0.000000000000 0.953929629431 3
15 5 6 18 1 0.000000000000 0.953929629431 3
16 5 6 17 1 0.000000000000 0.953929629431 3
16 5 6 18 1 0.000000000000 0.953929629431 3
[ settles ]
;i funct dOH dHH
[ exclusions ]
;ai aj
[ moleculetype ]
MOL1 3
[ atoms ]
;index, atom type, resnum, resname, name, cgnr, charge, mass
1 MOL1_0 2 MOL1 O 1 -0.895170000000 15.999430000000
2 MOL1_1 2 MOL1 H 1 0.447585000000 1.007947000000
3 MOL1_2 2 MOL1 H 1 0.447585000000 1.007947000000
[ pairs ]
;ai aj funct
[ bonds ]
;ai aj funct r k
[ angles ]
;ai aj ak funct theta k
[ dihedrals ]
;ai aj ak al funct phi k
[ settles ]
;i funct dOH dHH
1 1 0.097888200000 0.159850700000
[ exclusions ]
;ai aj
1 2 3
2 1 3
3 1 2
[ system ]
;name
FOO
[ molecules ]
;name number
MOL0 1
MOL1 900