; OUT_GMX.top created by acpypi on Mon Oct 26 22:22:15 2009 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 nh nh 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 [ moleculetype ] ;name nrexcl OUT 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 ca 1 MOL C1 1 -0.09490 12.010000 ca 0.00000 12.010000 ; qtot -0.095 perturbed 2 ca 1 MOL C2 2 -0.06870 12.010000 ca 0.00000 12.010000 ; qtot -0.164 perturbed 3 ca 1 MOL C3 3 -0.09150 12.010000 ca 0.00000 12.010000 ; qtot -0.255 perturbed 4 ca 1 MOL C4 4 -0.09340 12.010000 ca 0.00000 12.010000 ; qtot -0.348 perturbed 5 ca 1 MOL C5 5 -0.06970 12.010000 ca 0.00000 12.010000 ; qtot -0.418 perturbed 6 ca 1 MOL C6 6 -0.24470 12.010000 ca 0.00000 12.010000 ; qtot -0.663 perturbed 7 c 1 MOL C7 7 0.65790 12.010000 c 0.00000 12.010000 ; qtot -0.005 perturbed 8 ce 1 MOL C8 8 0.52020 12.010000 ce 0.00000 12.010000 ; qtot 0.515 perturbed 9 n 1 MOL N1 9 -0.65290 14.010000 n 0.00000 14.010000 ; qtot -0.138 perturbed 10 nh 1 MOL N2 10 -0.46580 14.010000 nh 0.00000 14.010000 ; qtot -0.603 perturbed 11 nh 1 MOL N3 11 -0.45170 14.010000 nh 0.00000 14.010000 ; qtot -1.055 perturbed 12 o 1 MOL O1 12 -0.57990 16.000000 o 0.00000 16.000000 ; qtot -1.635 perturbed 13 ha 1 MOL H1 13 0.16150 1.008000 ha 0.00000 1.008000 ; qtot -1.474 perturbed 14 ha 1 MOL H2 14 0.20040 1.008000 ha 0.00000 1.008000 ; qtot -1.273 perturbed 15 ha 1 MOL H3 15 0.15110 1.008000 ha 0.00000 1.008000 ; qtot -1.122 perturbed 16 ha 1 MOL H4 16 0.15520 1.008000 ha 0.00000 1.008000 ; qtot -0.967 perturbed 17 hn 1 MOL H5 17 0.31280 1.008000 hn 0.00000 1.008000 ; qtot -0.654 perturbed 18 hn 1 MOL H6 18 0.34100 1.008000 hn 0.00000 1.008000 ; qtot -0.313 perturbed 19 hn 1 MOL H7 19 0.33760 1.008000 hn 0.00000 1.008000 ; qtot 0.024 perturbed 20 hn 1 MOL H8 20 0.31980 1.008000 hn 0.00000 1.008000 ; qtot 0.344 perturbed 21 hn 1 MOL H9 21 0.33610 1.008000 hn 0.00000 1.008000 ; qtot 0.680 perturbed 22 hn 1 MOL H10 22 0.31960 1.008000 hn 0.00000 1.008000 ; qtot 1.000 perturbed [ bonds ] ; ai aj funct r k 1 3 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C3 1 5 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C5 1 13 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C1 - H1 2 4 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C2 - C4 2 5 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C2 - C5 2 14 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C2 - H2 3 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C3 - C6 3 15 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C3 - H3 4 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C4 - C6 4 16 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C4 - H4 5 7 1 1.4870e-01 2.9263e+05 1.4870e-01 2.9263e+05; C5 - C7 6 8 1 1.4720e-01 3.0627e+05 1.4720e-01 3.0627e+05; C6 - C8 7 9 1 1.3450e-01 4.0016e+05 1.3450e-01 4.0016e+05; C7 - N1 7 12 1 1.2140e-01 5.4225e+05 1.2140e-01 5.4225e+05; C7 - O1 8 10 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C8 - N2 8 11 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C8 - N3 9 17 1 1.0090e-01 3.4326e+05 1.0090e-01 3.4326e+05; N1 - H5 9 18 1 1.0090e-01 3.4326e+05 1.0090e-01 3.4326e+05; N1 - H6 10 19 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H7 10 20 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H8 11 21 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N3 - H9 11 22 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N3 - H10 [ pairs ] ; ai aj funct 1 4 1 ; C1 - C4 1 8 1 ; C1 - C8 1 9 1 ; C1 - N1 1 12 1 ; C1 - O1 1 14 1 ; C1 - H2 2 3 1 ; C2 - C3 2 8 1 ; C2 - C8 2 9 1 ; C2 - N1 2 12 1 ; C2 - O1 3 7 1 ; C3 - C7 3 10 1 ; C3 - N2 3 11 1 ; C3 - N3 3 16 1 ; C3 - H4 4 7 1 ; C4 - C7 4 10 1 ; C4 - N2 4 11 1 ; C4 - N3 4 15 1 ; C4 - H3 5 6 1 ; C5 - C6 5 15 1 ; C5 - H3 5 16 1 ; C5 - H4 5 17 1 ; C5 - H5 5 18 1 ; C5 - H6 6 14 1 ; C6 - H2 6 19 1 ; C6 - H7 6 20 1 ; C6 - H8 6 21 1 ; C6 - H9 6 22 1 ; C6 - H10 7 14 1 ; C7 - H2 8 15 1 ; C8 - H3 8 16 1 ; C8 - H4 10 21 1 ; N2 - H9 10 22 1 ; N2 - H10 11 19 1 ; N3 - H7 11 20 1 ; N3 - H8 12 17 1 ; O1 - H5 12 18 1 ; O1 - H6 13 2 1 ; H1 - C2 13 6 1 ; H1 - C6 13 7 1 ; H1 - C7 13 15 1 ; H1 - H3 14 16 1 ; H2 - H4 [ angles ] ; ai aj ak funct theta cth 1 3 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C3 - C6 1 3 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C1 - C3 - H3 1 5 2 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C5 - C2 1 5 7 1 1.2014e+02 5.4057e+02 1.2014e+02 5.4057e+02; C1 - C5 - C7 2 4 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C4 - C6 2 4 16 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C2 - C4 - H4 2 5 7 1 1.2014e+02 5.4057e+02 1.2014e+02 5.4057e+02; C2 - C5 - C7 3 1 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C3 - C1 - C5 3 1 13 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C1 - H1 3 6 4 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C3 - C6 - C4 3 6 8 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C3 - C6 - C8 4 2 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C4 - C2 - C5 4 2 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C4 - C2 - H2 4 6 8 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C4 - C6 - C8 5 1 13 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C5 - C1 - H1 5 2 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C5 - C2 - H2 5 7 9 1 1.1203e+02 5.8074e+02 1.1203e+02 5.8074e+02; C5 - C7 - N1 5 7 12 1 1.2344e+02 5.7488e+02 1.2344e+02 5.7488e+02; C5 - C7 - O1 6 3 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C3 - H3 6 4 16 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C4 - H4 6 8 10 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C8 - N2 6 8 11 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C8 - N3 7 9 17 1 1.1846e+02 4.1171e+02 1.1846e+02 4.1171e+02; C7 - N1 - H5 7 9 18 1 1.1846e+02 4.1171e+02 1.1846e+02 4.1171e+02; C7 - N1 - H6 8 10 19 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C8 - N2 - H7 8 10 20 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C8 - N2 - H8 8 11 21 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C8 - N3 - H9 8 11 22 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C8 - N3 - H10 9 7 12 1 1.2203e+02 6.3429e+02 1.2203e+02 6.3429e+02; N1 - C7 - O1 10 8 11 1 1.1750e+02 6.1003e+02 1.1750e+02 6.1003e+02; N2 - C8 - N3 17 9 18 1 1.1785e+02 3.3221e+02 1.1785e+02 3.3221e+02; H5 - N1 - H6 19 10 20 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H7 - N2 - H8 21 11 22 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H9 - N3 - H10 [ dihedrals ] ; propers ; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet ; i j k l func C0 C1 C2 C3 C4 C5 1 3 6 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C3- C6- C4 1 3 6 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C3- C6- C8 1 5 2 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C5- C2- C4 1 5 2 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C5- C2- H2 1 5 7 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C5- C7- N1 1 5 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C5- C7- O1 2 4 6 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C4- C6- C3 2 4 6 8 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C4- C6- C8 2 5 7 9 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C5- C7- N1 2 5 7 12 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C5- C7- O1 3 1 5 2 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C1- C5- C2 3 1 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C1- C5- C7 3 6 4 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C6- C4- H4 3 6 8 10 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C3- C6- C8- N2 3 6 8 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C3- C6- C8- N3 4 2 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C2- C5- C7 4 6 3 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C6- C3- H3 4 6 8 10 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C4- C6- C8- N2 4 6 8 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C4- C6- C8- N3 5 1 3 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C1- C3- C6 5 1 3 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C1- C3- H3 5 2 4 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C2- C4- C6 5 2 4 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C2- C4- H4 5 7 9 17 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C5- C7- N1- H5 5 7 9 18 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; C5- C7- N1- H6 6 4 2 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C4- C2- H2 6 8 10 19 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C8- N2- H7 6 8 10 20 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C8- N2- H8 6 8 11 21 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C8- N3- H9 6 8 11 22 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C8- N3- H10 7 5 2 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C7- C5- C2- H2 8 6 3 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C8- C6- C3- H3 8 6 4 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C8- C6- C4- H4 10 8 11 21 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N2- C8- N3- H9 10 8 11 22 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N2- C8- N3- H10 11 8 10 19 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N3- C8- N2- H7 11 8 10 20 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N3- C8- N2- H8 12 7 9 17 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; O1- C7- N1- H5 12 7 9 18 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; O1- C7- N1- H6 13 1 3 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H1- C1- C3- C6 13 1 3 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H1- C1- C3- H3 13 1 5 2 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H1- C1- C5- C2 13 1 5 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H1- C1- C5- C7 14 2 4 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H2- C2- C4- H4 [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 6 3 15 1 180.00 4.60240 2 ; C1- C6- C3- H3 2 6 4 16 1 180.00 4.60240 2 ; C2- C6- C4- H4 3 4 6 8 1 180.00 4.60240 2 ; C3- C4- C6- C8 4 5 2 14 1 180.00 4.60240 2 ; C4- C5- C2- H2 5 9 7 12 1 180.00 43.93200 2 ; C5- N1- C7- O1 6 10 8 11 1 180.00 4.60240 2 ; C6- N2- C8- N3 7 1 5 2 1 180.00 4.60240 2 ; C7- C1- C5- C2 7 17 9 18 1 180.00 4.60240 2 ; C7- H5- N1- H6 8 19 10 20 1 180.00 4.60240 2 ; C8- H7- N2- H8 8 21 11 22 1 180.00 4.60240 2 ; C8- H9- N3- H10 13 1 5 3 1 180.00 4.60240 2 ; H1- C1- C5- C3 [ system ] OUT [ molecules ] ; Compound nmols OUT 1