From b00b76f9f85aa132b1ec67b4e94b7d3fda0fe379 Mon Sep 17 00:00:00 2001 From: root Date: Thu, 26 Sep 2024 18:04:18 +0800 Subject: [PATCH] add mole sobtop --- script/S112D/mole.gro | 38 ++++++ script/S112D/mole.itp | 311 ++++++++++++++++++++++++++++++++++++++++++ script/S112D/mole.top | 14 ++ 3 files changed, 363 insertions(+) create mode 100755 script/S112D/mole.gro create mode 100755 script/S112D/mole.itp create mode 100755 script/S112D/mole.top diff --git a/script/S112D/mole.gro b/script/S112D/mole.gro new file mode 100755 index 0000000..0cd3dc2 --- /dev/null +++ b/script/S112D/mole.gro @@ -0,0 +1,38 @@ +mole + 35 + 1MOL N 1 -0.553 0.163 -0.795 + 1MOL N 2 -1.024 0.355 -1.031 + 1MOL N 3 -1.257 0.111 -0.983 + 1MOL C 4 -0.669 0.312 -0.951 + 1MOL C 5 -0.676 0.211 -0.855 + 1MOL C 6 -0.798 0.158 -0.815 + 1MOL C 7 -0.914 0.204 -0.872 + 1MOL C 8 -0.909 0.303 -0.971 + 1MOL C 9 -0.786 0.358 -1.008 + 1MOL C 10 -1.133 0.293 -1.087 + 1MOL C 11 -1.149 0.142 -1.078 + 1MOL C 12 -1.180 0.081 -1.215 + 1MOL C 13 -1.060 0.059 -1.306 + 1MOL C 14 -0.985 0.187 -1.342 + 1MOL C 15 -1.105 -0.013 -1.433 + 1MOL O 16 -0.446 0.212 -0.831 + 1MOL O 17 -0.561 0.073 -0.710 + 1MOL O 18 -1.219 0.363 -1.142 + 1MOL H01 19 -0.574 0.354 -0.980 + 1MOL H02 20 -0.801 0.082 -0.739 + 1MOL H03 21 -1.008 0.167 -0.836 + 1MOL H04 22 -0.783 0.435 -1.083 + 1MOL H05 23 -1.058 0.097 -1.041 + 1MOL H06 24 -1.255 0.142 -1.266 + 1MOL H07 25 -1.226 -0.015 -1.195 + 1MOL H08 26 -0.990 -0.007 -1.253 + 1MOL H09 27 -0.906 0.166 -1.414 + 1MOL H10 28 -1.052 0.260 -1.386 + 1MOL H11 29 -0.938 0.232 -1.255 + 1MOL H12 30 -1.174 0.049 -1.490 + 1MOL H13 31 -1.020 -0.037 -1.497 + 1MOL H14 32 -1.156 -0.106 -1.409 + 1MOL H 33 -1.016 0.452 -1.061 + 1MOL H 34 -1.235 0.155 -0.894 + 1MOL H 35 -1.341 0.157 -1.016 + 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/script/S112D/mole.itp b/script/S112D/mole.itp new file mode 100755 index 0000000..0ed7f83 --- /dev/null +++ b/script/S112D/mole.itp @@ -0,0 +1,311 @@ +; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-26 + +[ atomtypes ] +; name at.num mass charge ptype sigma (nm) epsilon (kJ/mol) +no 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 +n 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 +n3 7 14.006703 0.000000 A 3.249999E-01 7.112800E-01 +ca 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 +c 6 12.010736 0.000000 A 3.399670E-01 3.598240E-01 +c3 6 12.010736 0.000000 A 3.399670E-01 4.577296E-01 +o 8 15.999405 0.000000 A 2.959922E-01 8.786400E-01 +ha 1 1.007941 0.000000 A 2.599642E-01 6.276000E-02 +h1 1 1.007941 0.000000 A 2.471353E-01 6.568880E-02 +hc 1 1.007941 0.000000 A 2.649533E-01 6.568880E-02 +hn 1 1.007941 0.000000 A 1.069078E-01 6.568880E-02 + +[ moleculetype ] +; name nrexcl +mole 3 + +[ atoms ] +; Index type residue resname atom cgnr charge mass + 1 no 1 MOL N 1 0.76916206 14.006703 + 2 n 1 MOL N 2 -0.58246972 14.006703 + 3 n3 1 MOL N 3 -1.03492741 14.006703 + 4 ca 1 MOL C 4 -0.21990204 12.010736 + 5 ca 1 MOL C 5 0.07875704 12.010736 + 6 ca 1 MOL C 6 -0.17444140 12.010736 + 7 ca 1 MOL C 7 -0.23227841 12.010736 + 8 ca 1 MOL C 8 0.32829422 12.010736 + 9 ca 1 MOL C 9 -0.14809247 12.010736 + 10 c 1 MOL C 10 0.64103715 12.010736 + 11 c3 1 MOL C 11 0.31693254 12.010736 + 12 c3 1 MOL C 12 -0.30837041 12.010736 + 13 c3 1 MOL C 13 0.56464566 12.010736 + 14 c3 1 MOL C 14 -0.46310232 12.010736 + 15 c3 1 MOL C 15 -0.34949092 12.010736 + 16 o 1 MOL O 16 -0.51090430 15.999405 + 17 o 1 MOL O 17 -0.51483917 15.999405 + 18 o 1 MOL O 18 -0.70428579 15.999405 + 19 ha 1 MOL H01 19 0.19613455 1.007941 + 20 ha 1 MOL H02 20 0.18635675 1.007941 + 21 ha 1 MOL H03 21 0.21174653 1.007941 + 22 ha 1 MOL H04 22 0.17438171 1.007941 + 23 h1 1 MOL H05 23 0.06560380 1.007941 + 24 hc 1 MOL H06 24 0.07892898 1.007941 + 25 hc 1 MOL H07 25 0.07892898 1.007941 + 26 hc 1 MOL H08 26 -0.10087211 1.007941 + 27 hc 1 MOL H09 27 0.09182414 1.007941 + 28 hc 1 MOL H10 28 0.09182414 1.007941 + 29 hc 1 MOL H11 29 0.09182414 1.007941 + 30 hc 1 MOL H12 30 0.06746449 1.007941 + 31 hc 1 MOL H13 31 0.06746449 1.007941 + 32 hc 1 MOL H14 32 0.06746449 1.007941 + 33 hn 1 MOL H 33 0.39243420 1.007941 + 34 hn 1 MOL H 34 0.38538242 1.007941 + 35 hn 1 MOL H 35 0.39738397 1.007941 + +[ bonds ] +; atom_i atom_j functype r0 (nm) k (kJ/mol/nm^2) + 1 5 1 0.146692 2.431819E+05 ; N-C, DRIH method + 1 16 1 0.122941 5.775047E+05 ; N-O, DRIH method + 1 17 1 0.122930 5.777583E+05 ; N-O, DRIH method + 2 8 1 0.139587 3.598658E+05 ; N-C, DRIH method + 2 10 1 0.138727 3.362436E+05 ; N-C, DRIH method + 2 33 1 0.101005 4.135838E+05 ; N-H, DRIH method + 3 11 1 0.146967 2.852082E+05 ; N-C, DRIH method + 3 34 1 0.101446 3.990808E+05 ; N-H, DRIH method + 3 35 1 0.101479 4.012495E+05 ; N-H, DRIH method + 4 5 1 0.138607 3.633703E+05 ; C-C, DRIH method + 4 9 1 0.137797 3.826276E+05 ; C-C, DRIH method + 4 19 1 0.107824 3.360516E+05 ; C-H01, DRIH method + 5 6 1 0.138537 3.641244E+05 ; C-C, DRIH method + 6 7 1 0.137972 3.796306E+05 ; C-C, DRIH method + 6 20 1 0.107834 3.358349E+05 ; C-H02, DRIH method + 7 8 1 0.139703 3.454963E+05 ; C-C, DRIH method + 7 21 1 0.107795 3.345239E+05 ; C-H03, DRIH method + 8 9 1 0.139858 3.458707E+05 ; C-C, DRIH method + 9 22 1 0.108160 3.262323E+05 ; C-H04, DRIH method + 10 11 1 0.152166 2.263960E+05 ; C-C, DRIH method + 10 18 1 0.122151 7.090881E+05 ; C-O, DRIH method + 11 12 1 0.152410 2.576766E+05 ; C-C, DRIH method + 11 23 1 0.108709 3.103923E+05 ; C-H05, DRIH method + 12 13 1 0.152703 2.559018E+05 ; C-C, DRIH method + 12 24 1 0.109123 3.042740E+05 ; C-H06, DRIH method + 12 25 1 0.109027 3.048991E+05 ; C-H07, DRIH method + 13 14 1 0.152244 2.564697E+05 ; C-C, DRIH method + 13 15 1 0.152295 2.577674E+05 ; C-C, DRIH method + 13 26 1 0.109572 2.907978E+05 ; C-H08, DRIH method + 14 27 1 0.108961 3.072195E+05 ; C-H09, DRIH method + 14 28 1 0.109011 3.070967E+05 ; C-H10, DRIH method + 14 29 1 0.108864 3.106280E+05 ; C-H11, DRIH method + 15 30 1 0.109077 3.054838E+05 ; C-H12, DRIH method + 15 31 1 0.108951 3.077046E+05 ; C-H13, DRIH method + 15 32 1 0.108968 3.075722E+05 ; C-H14, DRIH method + +[ angles ] +; atom_i atom_j atom_k functype a0 (Deg.) k (kJ/mol/rad^2) + 5 1 16 1 117.614 5.657006E+02 ; C-N-O, DRIH method + 5 1 17 1 117.648 5.661950E+02 ; C-N-O, DRIH method + 16 1 17 1 124.738 6.326348E+02 ; O-N-O, DRIH method + 8 2 10 1 132.131 4.378524E+02 ; C-N-C, DRIH method + 8 2 33 1 115.763 2.705082E+02 ; C-N-H, DRIH method + 10 2 33 1 110.821 2.792697E+02 ; C-N-H, DRIH method + 11 3 34 1 110.368 3.989826E+02 ; C-N-H, DRIH method + 11 3 35 1 107.896 4.019864E+02 ; C-N-H, DRIH method + 34 3 35 1 105.308 1.471298E+02 ; H-N-H, DRIH method + 5 4 9 1 119.159 2.120073E+02 ; C-C-C, DRIH method + 5 4 19 1 119.643 2.052406E+02 ; C-C-H01, DRIH method + 9 4 19 1 121.191 2.052495E+02 ; C-C-H01, DRIH method + 1 5 4 1 119.474 4.224154E+02 ; N-C-C, DRIH method + 1 5 6 1 119.474 4.218741E+02 ; N-C-C, DRIH method + 4 5 6 1 121.048 2.317418E+02 ; C-C-C, DRIH method + 5 6 7 1 119.564 2.124123E+02 ; C-C-C, DRIH method + 5 6 20 1 119.480 2.058498E+02 ; C-C-H02, DRIH method + 7 6 20 1 120.935 2.058771E+02 ; C-C-H02, DRIH method + 6 7 8 1 120.427 2.151251E+02 ; C-C-C, DRIH method + 6 7 21 1 119.031 2.170469E+02 ; C-C-H03, DRIH method + 8 7 21 1 120.516 2.107589E+02 ; C-C-H03, DRIH method + 2 8 7 1 122.820 3.872898E+02 ; N-C-C, DRIH method + 2 8 9 1 118.221 3.831052E+02 ; N-C-C, DRIH method + 7 8 9 1 118.890 2.344401E+02 ; C-C-C, DRIH method + 4 9 8 1 120.871 2.165301E+02 ; C-C-C, DRIH method + 4 9 22 1 119.749 2.172924E+02 ; C-C-H04, DRIH method + 8 9 22 1 119.367 2.168925E+02 ; C-C-H04, DRIH method + 2 10 11 1 119.903 5.217321E+02 ; N-C-C, DRIH method + 2 10 18 1 118.268 5.377368E+02 ; N-C-O, DRIH method + 11 10 18 1 121.800 4.553722E+02 ; C-C-O, DRIH method + 3 11 10 1 109.156 1.555211E+02 ; N-C-C, DRIH method + 3 11 12 1 109.408 2.236321E+02 ; N-C-C, DRIH method + 3 11 23 1 107.844 7.277773E+01 ; N-C-H05, DRIH method + 10 11 12 1 111.307 2.193187E+02 ; C-C-C, DRIH method + 10 11 23 1 110.934 7.139140E+01 ; C-C-H05, DRIH method + 12 11 23 1 108.115 8.005153E+01 ; C-C-H05, DRIH method + 11 12 13 1 115.745 4.634238E+02 ; C-C-C, DRIH method + 11 12 24 1 108.799 1.486925E+02 ; C-C-H06, DRIH method + 11 12 25 1 106.172 1.408390E+02 ; C-C-H07, DRIH method + 13 12 24 1 109.998 1.366449E+02 ; C-C-H06, DRIH method + 13 12 25 1 108.702 1.392777E+02 ; C-C-H07, DRIH method + 24 12 25 1 107.027 4.799870E+01 ; H06-C-H07, DRIH method + 12 13 14 1 113.508 1.929088E+02 ; C-C-C, DRIH method + 12 13 15 1 109.663 1.821725E+02 ; C-C-C, DRIH method + 12 13 26 1 107.396 5.939030E+01 ; C-C-H08, DRIH method + 14 13 15 1 110.565 1.794151E+02 ; C-C-C, DRIH method + 14 13 26 1 107.763 5.908692E+01 ; C-C-H08, DRIH method + 15 13 26 1 107.719 5.670914E+01 ; C-C-H08, DRIH method + 13 14 27 1 110.689 2.653914E+02 ; C-C-H09, DRIH method + 13 14 28 1 111.129 2.636386E+02 ; C-C-H10, DRIH method + 13 14 29 1 112.256 2.623856E+02 ; C-C-H11, DRIH method + 27 14 28 1 107.813 1.318019E+02 ; H09-C-H10, DRIH method + 27 14 29 1 106.920 1.353894E+02 ; H09-C-H11, DRIH method + 28 14 29 1 107.824 1.355822E+02 ; H10-C-H11, DRIH method + 13 15 30 1 110.801 2.673995E+02 ; C-C-H12, DRIH method + 13 15 31 1 111.215 2.645364E+02 ; C-C-H13, DRIH method + 13 15 32 1 111.576 2.651130E+02 ; C-C-H14, DRIH method + 30 15 31 1 107.592 1.328102E+02 ; H12-C-H13, DRIH method + 30 15 32 1 107.686 1.337808E+02 ; H12-C-H14, DRIH method + 31 15 32 1 107.793 1.348945E+02 ; H13-C-H14, DRIH method + +[ angles ] ; bond-bond cross term +; atom_i atom_j atom_k functype r0_ij (nm) r0_jk (nm) k (kJ/mol/nm^2) + 5 1 16 3 0.146692 0.122941 4.903093E+04 ; C-N-O + 5 1 17 3 0.146692 0.122930 4.909618E+04 ; C-N-O + 16 1 17 3 0.122941 0.122930 7.912397E+04 ; O-N-O + 8 2 10 3 0.139587 0.138727 2.826163E+04 ; C-N-C + 8 2 33 3 0.139587 0.101005 3.689397E+03 ; C-N-H + 10 2 33 3 0.138727 0.101005 8.101322E+03 ; C-N-H + 11 3 34 3 0.146967 0.101446 1.155380E+03 ; C-N-H + 11 3 35 3 0.146967 0.101479 2.919894E+03 ; C-N-H + 34 3 35 3 0.101446 0.101479 -2.055594E+03 ; H-N-H + 5 4 9 3 0.138607 0.137797 1.579005E+04 ; C-C-C + 5 4 19 3 0.138607 0.107824 4.426642E+03 ; C-C-H01 + 9 4 19 3 0.137797 0.107824 4.493764E+03 ; C-C-H01 + 1 5 4 3 0.146692 0.138607 3.023039E+04 ; N-C-C + 1 5 6 3 0.146692 0.138537 3.035523E+04 ; N-C-C + 4 5 6 3 0.138607 0.138537 1.225229E+04 ; C-C-C + 5 6 7 3 0.138537 0.137972 1.539866E+04 ; C-C-C + 5 6 20 3 0.138537 0.107834 4.591793E+03 ; C-C-H02 + 7 6 20 3 0.137972 0.107834 4.484784E+03 ; C-C-H02 + 6 7 8 3 0.137972 0.139703 1.441899E+04 ; C-C-C + 6 7 21 3 0.137972 0.107795 5.918248E+03 ; C-C-H03 + 8 7 21 3 0.139703 0.107795 2.391981E+03 ; C-C-H03 + 2 8 7 3 0.139587 0.139703 2.987655E+04 ; N-C-C + 2 8 9 3 0.139587 0.139858 3.094298E+04 ; N-C-C + 7 8 9 3 0.139703 0.139858 1.522845E+04 ; C-C-C + 4 9 8 3 0.137797 0.139858 1.359793E+04 ; C-C-C + 4 9 22 3 0.137797 0.108160 6.217836E+03 ; C-C-H04 + 8 9 22 3 0.139858 0.108160 4.452422E+03 ; C-C-H04 + 2 10 11 3 0.138727 0.152166 1.775621E+04 ; N-C-C + 2 10 18 3 0.138727 0.122151 8.146844E+04 ; N-C-O + 11 10 18 3 0.152166 0.122151 3.431682E+04 ; C-C-O + 3 11 10 3 0.146967 0.152166 2.043633E+04 ; N-C-C + 3 11 12 3 0.146967 0.152410 1.454101E+04 ; N-C-C + 3 11 23 3 0.146967 0.108709 8.253196E+03 ; N-C-H05 + 10 11 12 3 0.152166 0.152410 1.492913E+04 ; C-C-C + 10 11 23 3 0.152166 0.108709 2.210056E+03 ; C-C-H05 + 12 11 23 3 0.152410 0.108709 5.136143E+03 ; C-C-H05 + 11 12 13 3 0.152410 0.152703 1.313653E+04 ; C-C-C + 11 12 24 3 0.152410 0.109123 4.662404E+03 ; C-C-H06 + 11 12 25 3 0.152410 0.109027 3.586961E+03 ; C-C-H07 + 13 12 24 3 0.152703 0.109123 5.413012E+03 ; C-C-H06 + 13 12 25 3 0.152703 0.109027 4.420731E+03 ; C-C-H07 + 24 12 25 3 0.109123 0.109027 2.086421E+03 ; H06-C-H07 + 12 13 14 3 0.152703 0.152244 9.639182E+03 ; C-C-C + 12 13 15 3 0.152703 0.152295 1.030399E+04 ; C-C-C + 12 13 26 3 0.152703 0.109572 6.189644E+03 ; C-C-H08 + 14 13 15 3 0.152244 0.152295 1.018540E+04 ; C-C-C + 14 13 26 3 0.152244 0.109572 6.340910E+03 ; C-C-H08 + 15 13 26 3 0.152295 0.109572 5.814853E+03 ; C-C-H08 + 13 14 27 3 0.152244 0.108961 4.567391E+03 ; C-C-H09 + 13 14 28 3 0.152244 0.109011 5.949687E+03 ; C-C-H10 + 13 14 29 3 0.152244 0.108864 4.875466E+03 ; C-C-H11 + 27 14 28 3 0.108961 0.109011 2.090279E+03 ; H09-C-H10 + 27 14 29 3 0.108961 0.108864 2.411205E+03 ; H09-C-H11 + 28 14 29 3 0.109011 0.108864 1.989411E+03 ; H10-C-H11 + 13 15 30 3 0.152295 0.109077 5.752156E+03 ; C-C-H12 + 13 15 31 3 0.152295 0.108951 4.440498E+03 ; C-C-H13 + 13 15 32 3 0.152295 0.108968 4.659906E+03 ; C-C-H14 + 30 15 31 3 0.109077 0.108951 2.175668E+03 ; H12-C-H13 + 30 15 32 3 0.109077 0.108968 2.160532E+03 ; H12-C-H14 + 31 15 32 3 0.108951 0.108968 2.191250E+03 ; H13-C-H14 + +[ dihedrals ] ; propers +; atom_i atom_j atom_k atom_l functype d0 (Deg.) k (kJ/mol/rad^2) ; Case of functype=2 +; atom_i atom_j atom_k atom_l functype phase (Deg.) kd (kJ/mol) pn ; Case of functype=9 + 1 5 4 9 2 179.499 1.741440E+01 ; N-C-C-C, DRIH method + 1 5 4 19 2 0.426 1.886250E+01 ; N-C-C-H01, DRIH method + 1 5 6 7 2 179.530 1.738946E+01 ; N-C-C-C, DRIH method + 1 5 6 20 2 1.162 1.918178E+01 ; N-C-C-H02, DRIH method + 2 8 7 6 2 -179.269 1.882997E+01 ; N-C-C-C, DRIH method + 2 8 7 21 2 -1.163 1.899682E+01 ; N-C-C-H03, DRIH method + 2 8 9 4 2 178.432 1.752715E+01 ; N-C-C-C, DRIH method + 2 8 9 22 2 -2.867 1.949312E+01 ; N-C-C-H04, DRIH method + 2 10 11 3 2 105.852 4.982792E+01 ; N-C-C-N, DRIH method + 2 10 11 12 2 -133.280 5.231488E+01 ; N-C-C-C, DRIH method + 2 10 11 23 2 -12.847 3.398538E+01 ; N-C-C-H05, DRIH method + 3 11 10 18 2 -72.164 5.323108E+01 ; N-C-C-O, DRIH method + 3 11 12 13 2 -156.904 4.215911E+01 ; N-C-C-C, DRIH method + 3 11 12 24 2 78.678 4.172962E+01 ; N-C-C-H06, DRIH method + 3 11 12 25 2 -36.206 4.294155E+01 ; N-C-C-H07, DRIH method + 4 5 1 16 2 0.610 7.814367E+01 ; C-C-N-O, DRIH method + 4 5 1 17 2 -179.392 7.849444E+01 ; C-C-N-O, DRIH method + 4 5 6 7 2 0.227 1.778393E+01 ; C-C-C-C, DRIH method + 4 5 6 20 2 -178.140 1.762529E+01 ; C-C-C-H02, DRIH method + 4 9 8 7 2 1.372 1.649649E+01 ; C-C-C-C, DRIH method + 5 4 9 8 2 0.378 1.948005E+01 ; C-C-C-C, DRIH method + 5 4 9 22 2 -178.318 2.048522E+01 ; C-C-C-H04, DRIH method + 5 6 7 8 2 1.570 1.969882E+01 ; C-C-C-C, DRIH method + 5 6 7 21 2 -176.564 2.091685E+01 ; C-C-C-H03, DRIH method + 6 5 1 16 2 -178.704 7.843762E+01 ; C-C-N-O, DRIH method + 6 5 1 17 2 1.294 7.809421E+01 ; C-C-N-O, DRIH method + 6 5 4 9 2 -1.198 1.786004E+01 ; C-C-C-C, DRIH method + 6 5 4 19 2 179.729 1.712189E+01 ; C-C-C-H01, DRIH method + 6 7 8 9 2 -2.353 1.673243E+01 ; C-C-C-C, DRIH method + 7 8 2 10 2 -46.063 2.076753E+01 ; C-C-N-C, DRIH method + 7 8 2 33 2 148.302 2.187989E+01 ; C-C-N-H, DRIH method + 7 8 9 22 2 -179.926 1.676228E+01 ; C-C-C-H04, DRIH method + 8 2 10 11 2 5.407 1.928005E+01 ; C-N-C-C, DRIH method + 8 2 10 18 2 -176.507 3.014949E+01 ; C-N-C-O, DRIH method + 8 7 6 20 2 179.913 2.075336E+01 ; C-C-C-H02, DRIH method + 8 9 4 19 2 179.437 2.043043E+01 ; C-C-C-H01, DRIH method + 9 8 2 10 2 137.001 1.505271E+01 ; C-C-N-C, DRIH method + 9 8 2 33 2 -28.634 1.529716E+01 ; C-C-N-H, DRIH method + 9 8 7 21 2 175.754 1.909467E+01 ; C-C-C-H03, DRIH method + 10 11 3 34 2 -53.949 4.761585E+01 ; C-C-N-H, DRIH method + 10 11 3 35 2 60.621 5.143052E+01 ; C-C-N-H, DRIH method + 10 11 12 13 2 82.376 4.844177E+01 ; C-C-C-C, DRIH method + 10 11 12 24 2 -42.042 3.891515E+01 ; C-C-C-H06, DRIH method + 10 11 12 25 2 -156.927 4.504067E+01 ; C-C-C-H07, DRIH method + 11 10 2 33 2 171.577 2.833853E+01 ; C-C-N-H, DRIH method + 11 12 13 14 2 -59.014 4.304925E+01 ; C-C-C-C, DRIH method + 11 12 13 15 2 176.777 4.017039E+01 ; C-C-C-C, DRIH method + 11 12 13 26 2 59.993 3.015359E+01 ; C-C-C-H08, DRIH method + 12 11 3 34 2 -175.970 4.977992E+01 ; C-C-N-H, DRIH method + 12 11 3 35 2 -61.400 4.986585E+01 ; C-C-N-H, DRIH method + 12 11 10 18 2 48.705 4.965967E+01 ; C-C-C-O, DRIH method + 12 13 14 27 2 -175.693 4.175155E+01 ; C-C-C-H09, DRIH method + 12 13 14 28 2 -55.924 4.132221E+01 ; C-C-C-H10, DRIH method + 12 13 14 29 2 64.921 4.226071E+01 ; C-C-C-H11, DRIH method + 12 13 15 30 2 64.494 4.391252E+01 ; C-C-C-H12, DRIH method + 12 13 15 31 2 -175.884 4.438187E+01 ; C-C-C-H13, DRIH method + 12 13 15 32 2 -55.486 4.309424E+01 ; C-C-C-H14, DRIH method + 13 12 11 23 2 -39.704 3.306200E+01 ; C-C-C-H05, DRIH method + 14 13 12 24 2 64.781 3.956692E+01 ; C-C-C-H06, DRIH method + 14 13 12 25 2 -178.335 4.406458E+01 ; C-C-C-H07, DRIH method + 14 13 15 30 2 -61.413 4.352694E+01 ; C-C-C-H12, DRIH method + 14 13 15 31 2 58.210 4.281456E+01 ; C-C-C-H13, DRIH method + 14 13 15 32 2 178.608 4.394819E+01 ; C-C-C-H14, DRIH method + 15 13 12 24 2 -59.428 4.267037E+01 ; C-C-C-H06, DRIH method + 15 13 12 25 2 57.456 4.184108E+01 ; C-C-C-H07, DRIH method + 15 13 14 27 2 -51.975 4.016452E+01 ; C-C-C-H09, DRIH method + 15 13 14 28 2 67.794 4.101446E+01 ; C-C-C-H10, DRIH method + 15 13 14 29 2 -171.361 4.141541E+01 ; C-C-C-H11, DRIH method + 18 10 2 33 2 -10.337 3.192656E+01 ; O-C-N-H, DRIH method + 18 10 11 23 2 169.137 3.707971E+01 ; O-C-C-H05, DRIH method + 19 4 9 22 2 0.740 2.106401E+01 ; H01-C-C-H04, DRIH method + 20 6 7 21 2 1.779 2.186775E+01 ; H02-C-C-H03, DRIH method + 23 11 3 34 2 66.660 3.359121E+01 ; H05-C-N-H, DRIH method + 23 11 3 35 2 -178.769 3.571252E+01 ; H05-C-N-H, DRIH method + 23 11 12 24 2 -164.122 3.654618E+01 ; H05-C-C-H06, DRIH method + 23 11 12 25 2 80.993 3.613144E+01 ; H05-C-C-H07, DRIH method + 24 12 13 26 2 -176.212 3.458877E+01 ; H06-C-C-H08, DRIH method + 25 12 13 26 2 -59.328 3.263268E+01 ; H07-C-C-H08, DRIH method + 26 13 14 27 2 65.511 3.179720E+01 ; H08-C-C-H09, DRIH method + 26 13 14 28 2 -174.720 3.181909E+01 ; H08-C-C-H10, DRIH method + 26 13 14 29 2 -53.875 3.100613E+01 ; H08-C-C-H11, DRIH method + 26 13 15 30 2 -178.926 3.183904E+01 ; H08-C-C-H12, DRIH method + 26 13 15 31 2 -59.303 3.211161E+01 ; H08-C-C-H13, DRIH method + 26 13 15 32 2 61.095 3.211428E+01 ; H08-C-C-H14, DRIH method + +; No pair needs to generate diff --git a/script/S112D/mole.top b/script/S112D/mole.top new file mode 100755 index 0000000..623843f --- /dev/null +++ b/script/S112D/mole.top @@ -0,0 +1,14 @@ +; Created by Sobtop (http://sobereva.com/soft/sobtop) Version 1.0(dev5) on 2024-09-26 + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 2 yes 0.5 0.8333 + +#include "/root/workdir/mole.itp" + +[ system ] +mole + +[ molecules ] +; Molecule nmols +mole 1