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DIC-uncharged.itp
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313 lines (307 loc) · 15.8 KB
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;
; GENERATED BY LigParGen Server
; Jorgensen Lab @ Yale University
;
[ atomtypes ]
opls_826 H826 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_806 H806 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_815 C815 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_827 C827 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_817 C817 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_813 N813 14.0070 0.000 A 3.30000E-01 7.11280E-01
opls_804 O804 15.9990 0.000 A 2.96000E-01 8.78640E-01
opls_825 C825 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_829 H829 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_803 C803 12.0110 0.000 A 3.50000E-01 2.76144E-01
opls_807 H807 1.0080 0.000 A 2.50000E-01 1.25520E-01
opls_821 C821 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_818 H818 1.0080 0.000 A 0.00000E+00 0.00000E+00
opls_812 C812 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_805 C805 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_801 O801 15.9990 0.000 A 3.12000E-01 7.11280E-01
opls_823 C823 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_810 H810 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_802 C802 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_800 H800 1.0080 0.000 A 0.00000E+00 0.00000E+00
opls_811 C811 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_809 C809 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_828 H828 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_824 Cl824 35.4500 0.000 A 3.40000E-01 1.25520E+00
opls_819 H819 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_820 C820 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_816 H816 1.0080 0.000 A 2.42000E-01 1.25520E-01
opls_822 Cl822 35.4500 0.000 A 3.40000E-01 1.25520E+00
opls_808 C808 12.0110 0.000 A 3.55000E-01 2.92880E-01
opls_814 H814 1.0080 0.000 A 2.42000E-01 1.25520E-01
[ moleculetype ]
; Name nrexcl
UNL 3
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 opls_800 1 UNL H00 1 0.4487 1.0080
2 opls_801 1 UNL O01 1 -0.5634 15.9990
3 opls_802 1 UNL C02 1 0.4337 12.0110
4 opls_803 1 UNL C03 1 -0.1401 12.0110
5 opls_804 1 UNL O04 1 -0.4439 15.9990
6 opls_805 1 UNL C05 1 -0.1472 12.0110
7 opls_806 1 UNL H06 1 0.1384 1.0080
8 opls_807 1 UNL H07 1 0.1384 1.0080
9 opls_808 1 UNL C08 1 -0.0826 12.0110
10 opls_809 1 UNL C09 1 0.3274 12.0110
11 opls_810 1 UNL H0A 1 0.1509 1.0080
12 opls_811 1 UNL C0B 1 -0.1961 12.0110
13 opls_812 1 UNL C0C 1 -0.2068 12.0110
14 opls_813 1 UNL N0D 1 -0.9180 14.0070
15 opls_814 1 UNL H0E 1 0.1503 1.0080
16 opls_815 1 UNL C0F 1 -0.0949 12.0110
17 opls_816 1 UNL H0G 1 0.1592 1.0080
18 opls_817 1 UNL C0H 1 0.2397 12.0110
19 opls_818 1 UNL H0I 1 0.4670 1.0080
20 opls_819 1 UNL H0J 1 0.1498 1.0080
21 opls_820 1 UNL C0K 1 -0.0152 12.0110
22 opls_821 1 UNL C0M 1 -0.0390 12.0110
23 opls_822 1 UNL Cl0 1 -0.0346 35.4500
24 opls_823 1 UNL C0O 1 -0.1389 12.0110
25 opls_824 1 UNL Cl1 1 -0.0277 35.4500
26 opls_825 1 UNL C0Q 1 -0.1361 12.0110
27 opls_826 1 UNL H0R 1 0.1735 1.0080
28 opls_827 1 UNL C0S 1 -0.1314 12.0110
29 opls_828 1 UNL H0T 1 0.1735 1.0080
30 opls_829 1 UNL H0U 1 0.1653 1.0080
[ bonds ]
2 1 1 0.0945 462750.400
3 2 1 0.1364 376560.000
4 3 1 0.1522 265265.600
5 3 1 0.1229 476976.000
6 4 1 0.1510 265265.600
7 4 1 0.1090 284512.000
8 4 1 0.1090 284512.000
9 6 1 0.1400 392459.200
10 6 1 0.1400 392459.200
11 9 1 0.1080 307105.600
12 9 1 0.1400 392459.200
13 10 1 0.1400 392459.200
14 10 1 0.1340 402500.800
15 12 1 0.1080 307105.600
16 12 1 0.1400 392459.200
17 13 1 0.1080 307105.600
18 14 1 0.1340 402500.800
19 14 1 0.1010 363171.200
20 16 1 0.1080 307105.600
21 18 1 0.1400 392459.200
22 18 1 0.1400 392459.200
23 21 1 0.1725 251040.000
24 21 1 0.1400 392459.200
25 22 1 0.1725 251040.000
26 22 1 0.1400 392459.200
27 24 1 0.1080 307105.600
28 24 1 0.1400 392459.200
29 26 1 0.1080 307105.600
30 28 1 0.1080 307105.600
16 13 1 0.1400 392459.200
28 26 1 0.1400 392459.200
[ angles ]
; ai aj ak funct c0 c1 c2 c3
1 2 3 1 113.000 292.880
2 3 4 1 108.000 585.760
2 3 5 1 121.000 669.440
3 4 6 1 112.000 527.184
3 4 7 1 109.500 292.880
3 4 8 1 109.500 292.880
4 6 9 1 120.000 585.760
4 6 10 1 120.000 585.760
6 9 11 1 120.000 292.880
6 9 12 1 120.000 527.184
6 10 13 1 120.000 527.184
6 10 14 1 120.000 585.760
9 12 15 1 120.000 292.880
9 12 16 1 120.000 527.184
10 13 17 1 120.000 292.880
10 14 18 1 116.000 418.400
10 14 19 1 116.000 292.880
12 16 20 1 120.000 292.880
14 18 21 1 120.000 585.760
14 18 22 1 120.000 585.760
18 21 23 1 120.000 627.600
18 21 24 1 120.000 527.184
18 22 25 1 120.000 627.600
18 22 26 1 120.000 527.184
21 24 27 1 120.000 292.880
21 24 28 1 120.000 527.184
22 26 29 1 120.000 292.880
24 28 30 1 120.000 292.880
12 16 13 1 120.000 527.184
7 4 8 1 107.800 276.144
15 12 16 1 120.000 292.880
28 26 29 1 120.000 292.880
23 21 24 1 120.000 627.600
13 10 14 1 120.000 585.760
6 4 7 1 109.500 292.880
22 26 28 1 120.000 527.184
4 3 5 1 120.400 669.440
27 24 28 1 120.000 292.880
10 13 16 1 120.000 527.184
16 13 17 1 120.000 292.880
18 14 19 1 116.000 292.880
9 6 10 1 120.000 527.184
6 4 8 1 109.500 292.880
24 28 26 1 120.000 527.184
13 16 20 1 120.000 292.880
26 28 30 1 120.000 292.880
11 9 12 1 120.000 292.880
21 18 22 1 120.000 527.184
25 22 26 1 120.000 627.600
[ dihedrals ]
; IMPROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
26 22 18 25 4 180.000 10.460 2
24 21 18 23 4 180.000 10.460 2
16 12 9 15 4 180.000 10.460 2
28 24 21 27 4 180.000 10.460 2
12 9 6 11 4 180.000 10.460 2
10 6 4 9 4 180.000 10.460 2
22 18 14 21 4 180.000 10.460 2
29 26 22 28 4 180.000 10.460 2
17 13 10 16 4 180.000 10.460 2
20 16 12 13 4 180.000 10.460 2
30 28 24 26 4 180.000 10.460 2
14 10 6 13 4 180.000 10.460 2
5 3 2 4 4 180.000 43.932 2
[ dihedrals ]
; PROPER DIHEDRAL ANGLES
; ai aj ak al funct c0 c1 c2 c3 c4 c5
13 10 6 9 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
28 26 22 18 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
13 16 12 9 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 12 9 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
26 22 18 21 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
24 28 26 22 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 13 10 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
26 28 24 21 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
28 24 21 18 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 16 13 10 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
24 21 18 22 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 9 6 10 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
12 9 6 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
13 10 6 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
28 26 22 25 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
28 24 21 23 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 12 9 11 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
26 22 18 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
16 13 10 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
24 21 18 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
10 6 4 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000
9 6 4 3 3 0.000 0.000 0.000 -0.000 -0.000 0.000
10 6 4 7 3 0.000 0.000 0.000 -0.000 -0.000 0.000
10 6 4 8 3 0.000 0.000 0.000 -0.000 -0.000 0.000
9 6 4 8 3 0.000 0.000 0.000 -0.000 -0.000 0.000
9 6 4 7 3 0.000 0.000 0.000 -0.000 -0.000 0.000
21 18 14 10 3 8.786 0.000 -8.786 -0.000 -0.000 0.000
22 18 14 10 3 8.786 0.000 -8.786 -0.000 -0.000 0.000
22 18 14 19 3 8.494 0.000 -8.494 -0.000 -0.000 0.000
21 18 14 19 3 8.494 0.000 -8.494 -0.000 -0.000 0.000
6 4 3 5 3 2.284 0.000 -2.284 -0.000 -0.000 0.000
6 4 3 2 3 2.284 0.000 -2.284 -0.000 -0.000 0.000
18 14 10 6 3 8.786 0.000 -8.786 -0.000 -0.000 0.000
18 14 10 13 3 8.786 0.000 -8.786 -0.000 -0.000 0.000
4 3 2 1 3 26.150 -3.138 -23.012 -0.000 -0.000 0.000
25 22 18 21 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
23 21 18 22 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
25 22 18 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
23 21 18 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
19 14 10 6 3 8.494 0.000 -8.494 -0.000 -0.000 0.000
19 14 10 13 3 8.494 0.000 -8.494 -0.000 -0.000 0.000
30 28 24 21 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
29 26 22 18 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
30 28 26 22 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
20 16 12 9 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
20 16 13 10 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
15 12 16 13 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 13 16 12 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
29 26 28 24 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
15 12 9 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
11 9 6 10 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
27 24 28 26 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
27 24 21 18 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 13 10 6 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
11 9 6 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
27 24 21 23 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
29 26 22 25 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
20 16 12 15 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
20 16 13 17 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
30 28 26 29 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
15 12 9 11 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
30 28 24 27 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
17 13 10 14 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
8 4 3 5 3 0.000 0.000 0.000 -0.000 -0.000 0.000
7 4 3 5 3 0.000 0.000 0.000 -0.000 -0.000 0.000
7 4 3 2 3 0.000 0.000 0.000 -0.000 -0.000 0.000
8 4 3 2 3 0.000 0.000 0.000 -0.000 -0.000 0.000
14 10 6 9 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
14 10 6 4 3 30.334 0.000 -30.334 -0.000 -0.000 0.000
5 3 2 1 3 23.012 0.000 -23.012 -0.000 -0.000 0.000
[ pairs ]
1 4 1
1 5 1
2 6 1
2 7 1
2 8 1
5 6 1
5 7 1
3 9 1
5 8 1
3 10 1
4 11 1
7 9 1
4 12 1
8 9 1
7 10 1
4 13 1
8 10 1
4 14 1
10 11 1
6 15 1
10 12 1
9 13 1
6 16 1
9 14 1
6 17 1
6 18 1
6 19 1
11 15 1
11 16 1
13 15 1
12 17 1
9 20 1
14 16 1
10 20 1
14 17 1
13 18 1
10 21 1
13 19 1
10 22 1
15 20 1
17 20 1
14 23 1
14 24 1
14 25 1
19 21 1
14 26 1
19 22 1
22 23 1
18 27 1
22 24 1
21 25 1
18 28 1
21 26 1
18 29 1
23 27 1
23 28 1
21 30 1
22 30 1
26 27 1
25 28 1
24 29 1
25 29 1
27 30 1
29 30 1