diff --git "a/G2/data/topol.top" "b/G2/data/topol.top" deleted file mode 100644--- "a/G2/data/topol.top" +++ /dev/null @@ -1,2238 +0,0 @@ -; -; File topolb.top was generated -; By user: rizziv (3021159) -; On host: somazzo -; At date: Mon. September 1 09:41:07 2019 -; -; This is a standalone topology file -; -; Created by: -; ParmEd: parmed_amberconv.py, VERSION 0+unknown -; Executable: parmed_amberconv.py -; Library dir: /mnt/storage/rizziv/gromacs-2018.5/installation/share/gromacs/top -; Command line: -; parmed_amberconv.py -; - -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ -1 2 yes 0.5 0.83333333 - -[ atomtypes ] -; name at.num mass charge ptype sigma epsilon -ca 6 12.010000 0.00000000 A 0.33996695 0.359824 -cg 6 12.010000 0.00000000 A 0.33996695 0.87864001 -n1 7 14.010000 0.00000000 A 0.32499985 0.71128 -c 6 12.010000 0.00000000 A 0.33996695 0.359824 -o 8 16.000000 0.00000000 A 0.29599219 0.87864 -ha 1 1.008000 0.00000000 A 0.25996425 0.06276 -os 8 16.000000 0.00000000 A 0.30000123 0.71128 -c3 6 12.010000 0.00000000 A 0.33996695 0.4577296 -hc 1 1.008000 0.00000000 A 0.26495328 0.0656888 -h2 1 1.008000 0.00000000 A 0.22931733 0.0656888 -Na+ 11 22.990000 0.00000000 A 0.24392807 0.36584603 -OW 8 16.000000 0.00000000 A 0.31507524 0.635968 -HW 1 1.008000 0.00000000 A 0 0 - - -[ moleculetype ] -; Name nrexcl -MOL 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 MOL rtp MOL q -1.0 - 1 ca 1 MOL C1 1 -0.11718900 12.010000 ; qtot -0.117189 - 2 ca 1 MOL C2 2 -0.19455500 12.010000 ; qtot -0.311744 - 3 ca 1 MOL C3 3 -0.00878600 12.010000 ; qtot -0.320530 - 4 ca 1 MOL C4 4 -0.19455500 12.010000 ; qtot -0.515085 - 5 ca 1 MOL C5 5 -0.11718900 12.010000 ; qtot -0.632274 - 6 ca 1 MOL C6 6 0.05386100 12.010000 ; qtot -0.578413 - 7 cg 1 MOL C7 7 0.36935400 12.010000 ; qtot -0.209059 - 8 n1 1 MOL N1 8 -0.52924200 14.010000 ; qtot -0.738301 - 9 c 1 MOL C8 9 0.73131200 12.010000 ; qtot -0.006989 - 10 o 1 MOL O1 10 -0.76771300 16.000000 ; qtot -0.774702 - 11 o 1 MOL O2 11 -0.76771300 16.000000 ; qtot -1.542415 - 12 ha 1 MOL H1 12 0.12049200 1.008000 ; qtot -1.421923 - 13 ha 1 MOL H2 13 0.15071600 1.008000 ; qtot -1.271207 - 14 ha 1 MOL H3 14 0.15071600 1.008000 ; qtot -1.120491 - 15 ha 1 MOL H4 15 0.12049200 1.008000 ; qtot -0.999999 - -[ bonds ] -; ai aj funct c0 c1 c2 c3 - 9 10 1 0.12140 542246.400000 - 9 11 1 0.12140 542246.400000 - 7 8 1 0.11430 832364.960000 - 6 9 1 0.14870 292628.960000 - 5 6 1 0.13870 400325.120000 - 4 5 1 0.13870 400325.120000 - 3 4 1 0.13870 400325.120000 - 3 7 1 0.14380 340242.880000 - 2 3 1 0.13870 400325.120000 - 1 2 1 0.13870 400325.120000 - 1 6 1 0.13870 400325.120000 - 5 15 1 0.10870 288110.240000 - 4 14 1 0.10870 288110.240000 - 2 13 1 0.10870 288110.240000 - 1 12 1 0.10870 288110.240000 - -[ pairs ] -; ai aj funct c0 c1 c2 c3 - 5 7 1 - 5 10 1 - 5 11 1 - 4 8 1 - 4 9 1 - 6 3 1 - 2 5 1 - 2 9 1 - 2 8 1 - 1 4 1 - 1 7 1 - 1 10 1 - 1 11 1 - 14 15 1 - 12 13 1 - 12 9 1 - 9 15 1 - 7 13 1 - 7 14 1 - 6 13 1 - 6 14 1 - 12 5 1 - 4 13 1 - 12 3 1 - 3 15 1 - 2 14 1 - 1 15 1 - -[ angles ] -; ai aj ak funct c0 c1 c2 c3 - 10 9 11 1 130.3800556 654.126560 - 6 9 10 1 123.4400528 574.630560 - 6 9 11 1 123.4400528 574.630560 - 5 6 9 1 120.1400514 540.907520 - 4 3 7 1 120.0500517 551.451200 - 4 5 6 1 119.9700514 562.162240 - 3 4 5 1 119.9700514 562.162240 - 3 7 8 1 179.4300770 493.126240 - 2 1 6 1 119.9700514 562.162240 - 2 3 4 1 119.9700514 562.162240 - 2 3 7 1 120.0500517 551.451200 - 1 2 3 1 119.9700514 562.162240 - 1 6 5 1 119.9700514 562.162240 - 1 6 9 1 120.1400514 540.907520 - 6 1 12 1 120.0100513 405.513280 - 6 5 15 1 120.0100513 405.513280 - 5 4 14 1 120.0100513 405.513280 - 4 5 15 1 120.0100513 405.513280 - 3 2 13 1 120.0100513 405.513280 - 3 4 14 1 120.0100513 405.513280 - 2 1 12 1 120.0100513 405.513280 - 1 2 13 1 120.0100513 405.513280 - -[ dihedrals ] -; ai aj ak al funct c0 c1 c2 c3 c4 c5 - 5 4 3 7 1 180.0000771 15.1670000 2 - 5 6 9 10 1 180.0000771 4.1840000 2 - 5 6 9 11 1 180.0000771 4.1840000 2 - 4 3 7 8 1 180.0000771 0.0000000 2 - 4 5 6 9 1 180.0000771 15.1670000 2 - 6 1 2 3 1 180.0000771 15.1670000 2 - 3 4 5 6 1 180.0000771 15.1670000 2 - 2 1 6 5 1 180.0000771 15.1670000 2 - 2 1 6 9 1 180.0000771 15.1670000 2 - 2 3 4 5 1 180.0000771 15.1670000 2 - 2 3 7 8 1 180.0000771 0.0000000 2 - 1 2 3 4 1 180.0000771 15.1670000 2 - 1 2 3 7 1 180.0000771 15.1670000 2 - 1 6 5 4 1 180.0000771 15.1670000 2 - 1 6 9 10 1 180.0000771 4.1840000 2 - 1 6 9 11 1 180.0000771 4.1840000 2 - 6 10 9 11 4 180.0000771 4.6024000 2 - 9 1 6 5 4 180.0000771 4.6024000 2 - 2 4 3 7 4 180.0000771 4.6024000 2 - 14 4 5 15 1 180.0000771 15.1670000 2 - 12 1 2 13 1 180.0000771 15.1670000 2 - 12 1 6 9 1 180.0000771 15.1670000 2 - 9 6 5 15 1 180.0000771 15.1670000 2 - 7 3 2 13 1 180.0000771 15.1670000 2 - 7 3 4 14 1 180.0000771 15.1670000 2 - 6 1 2 13 1 180.0000771 15.1670000 2 - 6 5 4 14 1 180.0000771 15.1670000 2 - 12 1 6 5 1 180.0000771 15.1670000 2 - 4 3 2 13 1 180.0000771 15.1670000 2 - 12 1 2 3 1 180.0000771 15.1670000 2 - 3 4 5 15 1 180.0000771 15.1670000 2 - 2 3 4 14 1 180.0000771 15.1670000 2 - 1 6 5 15 1 180.0000771 15.1670000 2 - 4 6 5 15 4 180.0000771 4.6024000 2 - 3 5 4 14 4 180.0000771 4.6024000 2 - 1 3 2 13 4 180.0000771 4.6024000 2 - 12 1 6 2 4 180.0000771 4.6024000 2 - - -[ moleculetype ] -; Name nrexcl -OCB 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 OCB rtp OCB q -8.0 - 1 ca 1 OCB C1 1 0.00988200 12.010000 ; qtot 0.009882 - 2 ca 1 OCB C2 2 0.03533200 12.010000 ; qtot 0.045214 - 3 ca 1 OCB C3 3 -0.25553000 12.010000 ; qtot -0.210316 - 4 ca 1 OCB C4 4 0.03533200 12.010000 ; qtot -0.174984 - 5 ca 1 OCB C5 5 -0.07142500 12.010000 ; qtot -0.246409 - 6 ca 1 OCB C6 6 0.00988200 12.010000 ; qtot -0.236527 - 7 os 1 OCB O1 7 -0.26161500 16.000000 ; qtot -0.498142 - 8 c3 1 OCB C7 8 0.05441800 12.010000 ; qtot -0.443724 - 9 c3 1 OCB C8 9 0.08896100 12.010000 ; qtot -0.354763 - 10 os 1 OCB O2 10 -0.26161500 16.000000 ; qtot -0.616378 - 11 ca 1 OCB C9 11 0.03533200 12.010000 ; qtot -0.581046 - 12 ca 1 OCB C10 12 0.00988200 12.010000 ; qtot -0.571164 - 13 ca 1 OCB C11 13 -0.25553000 12.010000 ; qtot -0.826694 - 14 ca 1 OCB C12 14 -0.07142500 12.010000 ; qtot -0.898119 - 15 ca 1 OCB C13 15 0.00988200 12.010000 ; qtot -0.888237 - 16 ca 1 OCB C14 16 0.03533200 12.010000 ; qtot -0.852905 - 17 os 1 OCB O3 17 -0.26161500 16.000000 ; qtot -1.114520 - 18 c3 1 OCB C15 18 0.05441800 12.010000 ; qtot -1.060102 - 19 ca 1 OCB C16 19 0.00988200 12.010000 ; qtot -1.050220 - 20 ca 1 OCB C17 20 0.03533200 12.010000 ; qtot -1.014888 - 21 c3 1 OCB C18 21 0.08896100 12.010000 ; qtot -0.925927 - 22 os 1 OCB O4 22 -0.26161500 16.000000 ; qtot -1.187542 - 23 os 1 OCB O5 23 -0.26161500 16.000000 ; qtot -1.449157 - 24 c3 1 OCB C19 24 0.05441800 12.010000 ; qtot -1.394739 - 25 ca 1 OCB C20 25 0.00988200 12.010000 ; qtot -1.384857 - 26 os 1 OCB O6 26 -0.26161500 16.000000 ; qtot -1.646472 - 27 ca 1 OCB C21 27 0.03533200 12.010000 ; qtot -1.611140 - 28 ca 1 OCB C22 28 -0.07142500 12.010000 ; qtot -1.682565 - 29 ca 1 OCB C23 29 0.03533200 12.010000 ; qtot -1.647233 - 30 ca 1 OCB C24 30 -0.07142500 12.010000 ; qtot -1.718658 - 31 ca 1 OCB C25 31 0.03533200 12.010000 ; qtot -1.683326 - 32 os 1 OCB O7 32 -0.26161500 16.000000 ; qtot -1.944941 - 33 os 1 OCB O8 33 -0.26161500 16.000000 ; qtot -2.206556 - 34 c3 1 OCB C26 34 0.08896100 12.010000 ; qtot -2.117595 - 35 ca 1 OCB C27 35 -0.25553000 12.010000 ; qtot -2.373125 - 36 ca 1 OCB C28 36 0.00988200 12.010000 ; qtot -2.363243 - 37 ca 1 OCB C29 37 -0.25553000 12.010000 ; qtot -2.618773 - 38 c3 1 OCB C30 38 0.05441800 12.010000 ; qtot -2.564355 - 39 ca 1 OCB C31 39 0.00988200 12.010000 ; qtot -2.554473 - 40 c3 1 OCB C32 40 0.08896100 12.010000 ; qtot -2.465512 - 41 c3 1 OCB C33 41 -0.03803900 12.010000 ; qtot -2.503551 - 42 c3 1 OCB C34 42 0.03723600 12.010000 ; qtot -2.466315 - 43 c 1 OCB C35 43 0.79749100 12.010000 ; qtot -1.668824 - 44 o 1 OCB O9 44 -0.83804400 16.000000 ; qtot -2.506868 - 45 c3 1 OCB C36 45 -0.03803900 12.010000 ; qtot -2.544907 - 46 c3 1 OCB C37 46 0.03723600 12.010000 ; qtot -2.507671 - 47 c 1 OCB C38 47 0.79749100 12.010000 ; qtot -1.710180 - 48 o 1 OCB O10 48 -0.83804400 16.000000 ; qtot -2.548224 - 49 c3 1 OCB C39 49 -0.03803900 12.010000 ; qtot -2.586263 - 50 c3 1 OCB C40 50 0.03723600 12.010000 ; qtot -2.549027 - 51 c 1 OCB C41 51 0.79749100 12.010000 ; qtot -1.751536 - 52 o 1 OCB O11 52 -0.83804400 16.000000 ; qtot -2.589580 - 53 c3 1 OCB C42 53 -0.03803900 12.010000 ; qtot -2.627619 - 54 c3 1 OCB C43 54 0.03723600 12.010000 ; qtot -2.590383 - 55 c 1 OCB C44 55 0.79749100 12.010000 ; qtot -1.792892 - 56 o 1 OCB O12 56 -0.83804400 16.000000 ; qtot -2.630936 - 57 ca 1 OCB C45 57 0.00087100 12.010000 ; qtot -2.630065 - 58 ca 1 OCB C46 58 -0.20021500 12.010000 ; qtot -2.830280 - 59 ca 1 OCB C47 59 -0.11637400 12.010000 ; qtot -2.946654 - 60 ca 1 OCB C48 60 -0.11637400 12.010000 ; qtot -3.063028 - 61 ca 1 OCB C49 61 0.13737800 12.010000 ; qtot -2.925650 - 62 ca 1 OCB C50 62 0.13737800 12.010000 ; qtot -2.788272 - 63 ca 1 OCB C51 63 0.00087100 12.010000 ; qtot -2.787401 - 64 ca 1 OCB C52 64 -0.20021500 12.010000 ; qtot -2.987616 - 65 ca 1 OCB C53 65 -0.11637400 12.010000 ; qtot -3.103990 - 66 ca 1 OCB C54 66 -0.11637400 12.010000 ; qtot -3.220364 - 67 ca 1 OCB C55 67 0.13737800 12.010000 ; qtot -3.082986 - 68 ca 1 OCB C56 68 0.13737800 12.010000 ; qtot -2.945608 - 69 ca 1 OCB C57 69 0.00087100 12.010000 ; qtot -2.944737 - 70 ca 1 OCB C58 70 -0.20021500 12.010000 ; qtot -3.144952 - 71 ca 1 OCB C59 71 -0.11637400 12.010000 ; qtot -3.261326 - 72 ca 1 OCB C60 72 -0.11637400 12.010000 ; qtot -3.377700 - 73 ca 1 OCB C61 73 0.13737800 12.010000 ; qtot -3.240322 - 74 ca 1 OCB C62 74 0.13737800 12.010000 ; qtot -3.102944 - 75 ca 1 OCB C63 75 0.00087100 12.010000 ; qtot -3.102073 - 76 ca 1 OCB C64 76 -0.20021500 12.010000 ; qtot -3.302288 - 77 ca 1 OCB C65 77 -0.11637400 12.010000 ; qtot -3.418662 - 78 ca 1 OCB C66 78 -0.11637400 12.010000 ; qtot -3.535036 - 79 ca 1 OCB C67 79 0.13737800 12.010000 ; qtot -3.397658 - 80 ca 1 OCB C68 80 0.13737800 12.010000 ; qtot -3.260280 - 81 os 1 OCB O13 81 -0.26606500 16.000000 ; qtot -3.526345 - 82 os 1 OCB O14 82 -0.26606500 16.000000 ; qtot -3.792410 - 83 os 1 OCB O15 83 -0.26606500 16.000000 ; qtot -4.058475 - 84 os 1 OCB O16 84 -0.26606500 16.000000 ; qtot -4.324540 - 85 os 1 OCB O17 85 -0.26606500 16.000000 ; qtot -4.590605 - 86 os 1 OCB O18 86 -0.26606500 16.000000 ; qtot -4.856670 - 87 os 1 OCB O19 87 -0.26606500 16.000000 ; qtot -5.122735 - 88 ca 1 OCB C69 88 0.04053600 12.010000 ; qtot -5.082199 - 89 ca 1 OCB C70 89 -0.18027600 12.010000 ; qtot -5.262475 - 90 ca 1 OCB C71 90 0.07441900 12.010000 ; qtot -5.188056 - 91 ca 1 OCB C72 91 -0.18027600 12.010000 ; qtot -5.368332 - 92 ca 1 OCB C73 92 -0.06001500 12.010000 ; qtot -5.428347 - 93 ca 1 OCB C74 93 0.04053600 12.010000 ; qtot -5.387811 - 94 os 1 OCB O20 94 -0.26606500 16.000000 ; qtot -5.653876 - 95 ca 1 OCB C75 95 0.04053600 12.010000 ; qtot -5.613340 - 96 ca 1 OCB C76 96 -0.18027600 12.010000 ; qtot -5.793616 - 97 ca 1 OCB C77 97 -0.18027600 12.010000 ; qtot -5.973892 - 98 ca 1 OCB C78 98 0.07441900 12.010000 ; qtot -5.899473 - 99 ca 1 OCB C79 99 0.04053600 12.010000 ; qtot -5.858937 - 100 ca 1 OCB C80 100 -0.06001500 12.010000 ; qtot -5.918952 - 101 ca 1 OCB C81 101 0.04053600 12.010000 ; qtot -5.878416 - 102 ca 1 OCB C82 102 -0.18027600 12.010000 ; qtot -6.058692 - 103 ca 1 OCB C83 103 -0.18027600 12.010000 ; qtot -6.238968 - 104 ca 1 OCB C84 104 0.07441900 12.010000 ; qtot -6.164549 - 105 ca 1 OCB C85 105 0.04053600 12.010000 ; qtot -6.124013 - 106 ca 1 OCB C86 106 -0.06001500 12.010000 ; qtot -6.184028 - 107 c 1 OCB C87 107 0.82398600 12.010000 ; qtot -5.360042 - 108 o 1 OCB O21 108 -0.81289100 16.000000 ; qtot -6.172933 - 109 c 1 OCB C88 109 0.82398600 12.010000 ; qtot -5.348947 - 110 o 1 OCB O22 110 -0.81289100 16.000000 ; qtot -6.161838 - 111 c 1 OCB C89 111 0.82398600 12.010000 ; qtot -5.337852 - 112 o 1 OCB O23 112 -0.81289100 16.000000 ; qtot -6.150743 - 113 o 1 OCB O24 113 -0.83804400 16.000000 ; qtot -6.988787 - 114 o 1 OCB O25 114 -0.83804400 16.000000 ; qtot -7.826831 - 115 o 1 OCB O26 115 -0.83804400 16.000000 ; qtot -8.664875 - 116 c 1 OCB C90 116 0.82398600 12.010000 ; qtot -7.840889 - 117 o 1 OCB O27 117 -0.81289100 16.000000 ; qtot -8.653780 - 118 o 1 OCB O28 118 -0.81289100 16.000000 ; qtot -9.466671 - 119 o 1 OCB O29 119 -0.81289100 16.000000 ; qtot -10.279562 - 120 o 1 OCB O30 120 -0.81289100 16.000000 ; qtot -11.092453 - 121 o 1 OCB O31 121 -0.81289100 16.000000 ; qtot -11.905344 - 122 o 1 OCB O32 122 -0.83804400 16.000000 ; qtot -12.743388 - 123 ca 1 OCB C91 123 0.04053600 12.010000 ; qtot -12.702852 - 124 ca 1 OCB C92 124 -0.18027600 12.010000 ; qtot -12.883128 - 125 ca 1 OCB C93 125 0.07441900 12.010000 ; qtot -12.808709 - 126 ca 1 OCB C94 126 -0.18027600 12.010000 ; qtot -12.988985 - 127 ca 1 OCB C95 127 -0.06001500 12.010000 ; qtot -13.049000 - 128 ca 1 OCB C96 128 0.04053600 12.010000 ; qtot -13.008464 - 129 c3 1 OCB C97 129 -0.19862500 12.010000 ; qtot -13.207089 - 130 c3 1 OCB C98 130 -0.19862500 12.010000 ; qtot -13.405714 - 131 c3 1 OCB C99 131 -0.19862500 12.010000 ; qtot -13.604339 - 132 c3 1 OCB C 132 -0.19862500 12.010000 ; qtot -13.802964 - 133 ha 1 OCB H1 133 0.17301600 1.008000 ; qtot -13.629948 - 134 ha 1 OCB H2 134 0.11893200 1.008000 ; qtot -13.511016 - 135 hc 1 OCB H3 135 0.12848000 1.008000 ; qtot -13.382536 - 136 h2 1 OCB H4 136 0.14164000 1.008000 ; qtot -13.240896 - 137 ha 1 OCB H5 137 0.17301600 1.008000 ; qtot -13.067880 - 138 ha 1 OCB H6 138 0.11893200 1.008000 ; qtot -12.948948 - 139 hc 1 OCB H7 139 0.12848000 1.008000 ; qtot -12.820468 - 140 h2 1 OCB H8 140 0.14164000 1.008000 ; qtot -12.678828 - 141 hc 1 OCB H9 141 0.12848000 1.008000 ; qtot -12.550348 - 142 ha 1 OCB H10 142 0.11893200 1.008000 ; qtot -12.431416 - 143 ha 1 OCB H11 143 0.11893200 1.008000 ; qtot -12.312484 - 144 h2 1 OCB H12 144 0.14164000 1.008000 ; qtot -12.170844 - 145 ha 1 OCB H13 145 0.17301600 1.008000 ; qtot -11.997828 - 146 ha 1 OCB H14 146 0.17301600 1.008000 ; qtot -11.824812 - 147 hc 1 OCB H15 147 0.12848000 1.008000 ; qtot -11.696332 - 148 h2 1 OCB H16 148 0.14164000 1.008000 ; qtot -11.554692 - 149 hc 1 OCB H17 149 0.02268700 1.008000 ; qtot -11.532005 - 150 hc 1 OCB H18 150 0.02268700 1.008000 ; qtot -11.509318 - 151 hc 1 OCB H19 151 -0.04881300 1.008000 ; qtot -11.558131 - 152 hc 1 OCB H20 152 -0.04881300 1.008000 ; qtot -11.606944 - 153 hc 1 OCB H21 153 0.02268700 1.008000 ; qtot -11.584257 - 154 hc 1 OCB H22 154 0.02268700 1.008000 ; qtot -11.561570 - 155 hc 1 OCB H23 155 -0.04881300 1.008000 ; qtot -11.610383 - 156 hc 1 OCB H24 156 -0.04881300 1.008000 ; qtot -11.659196 - 157 hc 1 OCB H25 157 0.02268700 1.008000 ; qtot -11.636509 - 158 hc 1 OCB H26 158 0.02268700 1.008000 ; qtot -11.613822 - 159 hc 1 OCB H27 159 -0.04881300 1.008000 ; qtot -11.662635 - 160 hc 1 OCB H28 160 -0.04881300 1.008000 ; qtot -11.711448 - 161 hc 1 OCB H29 161 0.02268700 1.008000 ; qtot -11.688761 - 162 hc 1 OCB H30 162 0.02268700 1.008000 ; qtot -11.666074 - 163 hc 1 OCB H31 163 -0.04881300 1.008000 ; qtot -11.714887 - 164 hc 1 OCB H32 164 -0.04881300 1.008000 ; qtot -11.763700 - 165 ha 1 OCB H33 165 0.11516900 1.008000 ; qtot -11.648531 - 166 ha 1 OCB H34 166 0.15110700 1.008000 ; qtot -11.497424 - 167 ha 1 OCB H35 167 0.15110700 1.008000 ; qtot -11.346317 - 168 ha 1 OCB H36 168 0.11516900 1.008000 ; qtot -11.231148 - 169 ha 1 OCB H37 169 0.15110700 1.008000 ; qtot -11.080041 - 170 ha 1 OCB H38 170 0.15110700 1.008000 ; qtot -10.928934 - 171 ha 1 OCB H39 171 0.11516900 1.008000 ; qtot -10.813765 - 172 ha 1 OCB H40 172 0.15110700 1.008000 ; qtot -10.662658 - 173 ha 1 OCB H41 173 0.15110700 1.008000 ; qtot -10.511551 - 174 ha 1 OCB H42 174 0.11516900 1.008000 ; qtot -10.396382 - 175 ha 1 OCB H43 175 0.15110700 1.008000 ; qtot -10.245275 - 176 ha 1 OCB H44 176 0.15110700 1.008000 ; qtot -10.094168 - 177 ha 1 OCB H45 177 0.16312600 1.008000 ; qtot -9.931042 - 178 ha 1 OCB H46 178 0.16312600 1.008000 ; qtot -9.767916 - 179 ha 1 OCB H47 179 0.16312600 1.008000 ; qtot -9.604790 - 180 ha 1 OCB H48 180 0.16312600 1.008000 ; qtot -9.441664 - 181 ha 1 OCB H49 181 0.16312600 1.008000 ; qtot -9.278538 - 182 ha 1 OCB H50 182 0.16312600 1.008000 ; qtot -9.115412 - 183 ha 1 OCB H51 183 0.16312600 1.008000 ; qtot -8.952286 - 184 ha 1 OCB H52 184 0.16312600 1.008000 ; qtot -8.789160 - 185 hc 1 OCB H53 185 0.06576300 1.008000 ; qtot -8.723397 - 186 hc 1 OCB H54 186 0.06576300 1.008000 ; qtot -8.657634 - 187 hc 1 OCB H55 187 0.06576300 1.008000 ; qtot -8.591871 - 188 hc 1 OCB H56 188 0.06576300 1.008000 ; qtot -8.526108 - 189 hc 1 OCB H57 189 0.06576300 1.008000 ; qtot -8.460345 - 190 hc 1 OCB H58 190 0.06576300 1.008000 ; qtot -8.394582 - 191 hc 1 OCB H59 191 0.06576300 1.008000 ; qtot -8.328819 - 192 hc 1 OCB H60 192 0.06576300 1.008000 ; qtot -8.263056 - 193 hc 1 OCB H61 193 0.06576300 1.008000 ; qtot -8.197293 - 194 hc 1 OCB H62 194 0.06576300 1.008000 ; qtot -8.131530 - 195 hc 1 OCB H63 195 0.06576300 1.008000 ; qtot -8.065767 - 196 hc 1 OCB H64 196 0.06576300 1.008000 ; qtot -8.000004 - -[ bonds ] -; ai aj funct c0 c1 c2 c3 - 126 127 1 0.13870 400325.120000 - 125 128 1 0.13870 400325.120000 - 125 129 1 0.15130 270704.800000 - 124 127 1 0.13870 400325.120000 - 124 128 1 0.13870 400325.120000 - 123 125 1 0.13870 400325.120000 - 123 126 1 0.13870 400325.120000 - 116 117 1 0.12140 542246.400000 - 116 120 1 0.12140 542246.400000 - 111 112 1 0.12140 542246.400000 - 111 121 1 0.12140 542246.400000 - 109 110 1 0.12140 542246.400000 - 109 118 1 0.12140 542246.400000 - 109 127 1 0.14870 292628.960000 - 107 108 1 0.12140 542246.400000 - 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61 62 58 165 4 180.0000771 4.6024000 2 - 19 39 37 146 4 180.0000771 4.6024000 2 - 25 36 35 145 4 180.0000771 4.6024000 2 - 27 31 30 143 4 180.0000771 4.6024000 2 - 20 29 28 142 4 180.0000771 4.6024000 2 - 11 16 14 138 4 180.0000771 4.6024000 2 - 12 15 13 137 4 180.0000771 4.6024000 2 - 2 4 5 134 4 180.0000771 4.6024000 2 - 1 6 3 133 4 180.0000771 4.6024000 2 - - -[ moleculetype ] -; Name nrexcl -Na+ 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 Na+ rtp Na+ q 1.0 - 1 Na+ 1 Na+ Na+ 1 1.00000000 22.990000 ; qtot 1.000000 - - -[ moleculetype ] -; Name nrexcl -WAT 3 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass typeB chargeB massB -; residue 1 WAT rtp WAT q 0.0 - 1 OW 1 WAT O 1 -0.83400000 16.000000 ; qtot -0.834000 - 2 HW 1 WAT H1 2 0.41700000 1.008000 ; qtot -0.417000 - 3 HW 1 WAT H2 3 0.41700000 1.008000 ; qtot 0.000000 - -#ifdef FLEXIBLE - -[ bonds ] -; ai aj funct c0 c1 c2 c3 - 2 1 1 0.09572 462750.400000 - 3 1 1 0.09572 462750.400000 - 3 2 1 0.15136 462750.400000 - - -#else - -[ settles ] -; i funct doh dhh -1 1 0.09572000 0.15136000 - -#endif - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 - -[ system ] -; Name -Generic title - -[ molecules ] -; Compound #mols -MOL 1 -OCB 1 -Na+ 9 -WAT 2100