/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-9a/system/ |
H A D | topol.top | 34 1 N3 1 MET N 1 0.1592 14.01 ; qtot 0.1592 35 2 H 1 MET H1 2 0.1984 1.008 ; qtot 0.3576 36 3 H 1 MET H2 3 0.1984 1.008 ; qtot 0.556 37 4 H 1 MET H3 4 0.1984 1.008 ; qtot 0.7544 38 5 CT 1 MET CA 5 0.0221 12.01 ; qtot 0.7765 43 10 CT 1 MET CG 10 0.0334 12.01 ; qtot 1.033 44 11 H1 1 MET HG1 11 0.0292 1.008 ; qtot 1.062 52 19 O 1 MET O 19 -0.5713 16 ; qtot 1 70 36 O 2 GLN O 36 -0.5679 16 ; qtot 1 92 57 O 3 TYR O 57 -0.5679 16 ; qtot 1 [all …]
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/dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
H A D | villin.top | 30 1 NH3 1 ASP N 1 -0.3 14.007 ; qtot -0.3 31 2 HC 1 ASP H1 2 0.33 1.008 ; qtot 0.03 32 3 HC 1 ASP H2 3 0.33 1.008 ; qtot 0.36 33 4 HC 1 ASP H3 4 0.33 1.008 ; qtot 0.69 34 5 CT1 1 ASP CA 5 0.21 12.011 ; qtot 0.9 35 6 HB 1 ASP HA 6 0.1 1.008 ; qtot 1 41 12 OC 1 ASP OD2 12 -0.76 15.999 ; qtot 0 43 14 O 1 ASP O 14 -0.51 15.999 ; qtot 0 48 18 HB 2 ALA HA 18 0.09 1.008 ; qtot 0 52 22 HA 2 ALA HB3 22 0.09 1.008 ; qtot 0 [all …]
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H A D | lysozyme.top | 11 1 opls_287 1 LYS N 1 -0.3 14.0027 ; qtot -0.3 12 2 opls_290 1 LYS H1 1 0.33 1.008 ; qtot 0.03 13 3 opls_290 1 LYS H2 1 0.33 1.008 ; qtot 0.36 14 4 opls_290 1 LYS H3 1 0.33 1.008 ; qtot 0.69 15 5 opls_293B 1 LYS CA 1 0.25 12.011 ; qtot 0.94 16 6 opls_140 1 LYS HA 1 0.06 1.008 ; qtot 1 17 7 opls_136 1 LYS CB 2 -0.12 12.011 ; qtot 0.88 19 9 opls_140 1 LYS HB2 2 0.06 1.008 ; qtot 1 22 12 opls_140 1 LYS HG2 3 0.06 1.008 ; qtot 1 25 15 opls_140 1 LYS HD2 4 0.06 1.008 ; qtot 1 [all …]
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H A D | alanine_vsite.itp | 8 1 MNH3 16 ALA MN1 1 0 8.517 ; qtot 0 9 2 MNH3 16 ALA MN2 1 0 8.517 ; qtot 0 10 3 N3 16 ALA N 1 0.1414 0 ; qtot 0.1414 11 4 H 16 ALA H1 2 0.1997 0 ; qtot 0.3411 12 5 H 16 ALA H2 3 0.1997 0 ; qtot 0.5408 13 6 H 16 ALA H3 4 0.1997 0 ; qtot 0.7405 14 7 CT 16 ALA CA 5 0.0962 13.018 ; qtot 0.8367 15 8 HP 16 ALA HA 6 0.0889 0 ; qtot 0.9256 16 9 MCH3 16 ALA MCB1 7 0 7.517 ; qtot 0.9256 23 16 O 16 ALA O 12 -0.5722 16 ; qtot 1 [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/tests/ |
H A D | lysozyme.top | 11 1 opls_287 1 LYS N 1 -0.3 14.0027 ; qtot -0.3 12 2 opls_290 1 LYS H1 1 0.33 1.008 ; qtot 0.03 13 3 opls_290 1 LYS H2 1 0.33 1.008 ; qtot 0.36 14 4 opls_290 1 LYS H3 1 0.33 1.008 ; qtot 0.69 15 5 opls_293B 1 LYS CA 1 0.25 12.011 ; qtot 0.94 16 6 opls_140 1 LYS HA 1 0.06 1.008 ; qtot 1 17 7 opls_136 1 LYS CB 2 -0.12 12.011 ; qtot 0.88 19 9 opls_140 1 LYS HB2 2 0.06 1.008 ; qtot 1 22 12 opls_140 1 LYS HG2 3 0.06 1.008 ; qtot 1 25 15 opls_140 1 LYS HD2 4 0.06 1.008 ; qtot 1 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/tools/references/ppy/ |
H A D | topol.top | 19 1 NA 1 PPL N 1 -0.219 14.0067 ; qtot -0.219 20 2 H 1 PPL HN 1 0.277 1.008 ; qtot 0.058 22 4 HA 1 PPL H1 2 0.157 1.008 ; qtot 0.05 27 9 CW 1 PPL C4 5 0.066 12.011 ; qtot 0 29 11 H 2 PPY HN 6 0.3 1.008 ; qtot 0 32 14 HA 2 PPY H2 8 0.14 1.008 ; qtot 0 35 17 CW 2 PPY C4 10 0.1 12.011 ; qtot 0 37 19 H 3 PPY HN 11 0.3 1.008 ; qtot 0 40 22 HA 3 PPY H2 13 0.14 1.008 ; qtot 0 43 25 CW 3 PPY C4 15 0.1 12.011 ; qtot 0 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/tools/references/ppy/ |
H A D | topol.top | 19 1 NA 1 PPL N 1 -0.219 14.0067 ; qtot -0.219 20 2 H 1 PPL HN 1 0.277 1.008 ; qtot 0.058 22 4 HA 1 PPL H1 2 0.157 1.008 ; qtot 0.05 27 9 CW 1 PPL C4 5 0.066 12.011 ; qtot 0 29 11 H 2 PPY HN 6 0.3 1.008 ; qtot 0 32 14 HA 2 PPY H2 8 0.14 1.008 ; qtot 0 35 17 CW 2 PPY C4 10 0.1 12.011 ; qtot 0 37 19 H 3 PPY HN 11 0.3 1.008 ; qtot 0 40 22 HA 3 PPY H2 13 0.14 1.008 ; qtot 0 43 25 CW 3 PPY C4 15 0.1 12.011 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/others/isdb-1/system/ |
H A D | topol.top | 37 1 NH3 1 GLU N 1 -0.9 14.007 ; qtot -0.9 38 2 HC 1 GLU H1 2 0.2 1.008 ; qtot -0.7 42 6 HB1 1 GLU HA 6 0.1 1.008 ; qtot 0 45 9 HA2 1 GLU HB2 9 0.09 1.008 ; qtot 0 48 12 HA2 1 GLU HG2 12 0.14 1.008 ; qtot 0 49 13 CC 1 GLU CD 13 1 12.011 ; qtot 1 51 15 OC 1 GLU OE2 15 -0.5 15.999 ; qtot 0 53 17 O 1 GLU O 17 -0.51 15.999 ; qtot 0 59 22 HB2 2 GLY HA2 22 0.09 1.008 ; qtot 0 61 24 O 2 GLY O 24 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/src/tools/references/mma/ |
H A D | topol.top | 22 1 c3 1 HMA C3 1 0.26168500 12.010000 ; qtot 0.261685 23 2 c3 1 HMA C4 2 -0.44144600 12.010000 ; qtot -0.179761 24 3 hc 1 HMA H6 3 0.10690000 1.008000 ; qtot -0.072861 25 4 hc 1 HMA H7 4 0.10690000 1.008000 ; qtot 0.034039 26 5 hc 1 HMA H8 5 0.10690000 1.008000 ; qtot 0.140939 27 6 c 1 HMA C5 6 0.72853100 12.010000 ; qtot 0.869470 28 7 os 1 HMA O1 7 -0.37712700 16.000000 ; qtot 0.492343 29 8 c3 1 HMA C6 8 -0.21202300 12.010000 ; qtot 0.280320 30 9 h1 1 HMA H9 9 0.13172400 1.008000 ; qtot 0.412044 31 10 h1 1 HMA H10 10 0.13172400 1.008000 ; qtot 0.543768 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/src/tools/references/mma/ |
H A D | topol.top | 22 1 c3 1 HMA C3 1 0.26168500 12.010000 ; qtot 0.261685 23 2 c3 1 HMA C4 2 -0.44144600 12.010000 ; qtot -0.179761 24 3 hc 1 HMA H6 3 0.10690000 1.008000 ; qtot -0.072861 25 4 hc 1 HMA H7 4 0.10690000 1.008000 ; qtot 0.034039 26 5 hc 1 HMA H8 5 0.10690000 1.008000 ; qtot 0.140939 27 6 c 1 HMA C5 6 0.72853100 12.010000 ; qtot 0.869470 28 7 os 1 HMA O1 7 -0.37712700 16.000000 ; qtot 0.492343 29 8 c3 1 HMA C6 8 -0.21202300 12.010000 ; qtot 0.280320 30 9 h1 1 HMA H9 9 0.13172400 1.008000 ; qtot 0.412044 31 10 h1 1 HMA H10 10 0.13172400 1.008000 ; qtot 0.543768 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-8/system/ |
H A D | topol.top | 34 1 N3 1 VAL N 1 0.0577 14.01 ; qtot 0.0577 35 2 H 1 VAL H1 2 0.2272 1.008 ; qtot 0.2849 36 3 H 1 VAL H2 3 0.2272 1.008 ; qtot 0.5121 37 4 H 1 VAL H3 4 0.2272 1.008 ; qtot 0.7393 38 5 CT 1 VAL CA 5 -0.0054 12.01 ; qtot 0.7339 39 6 HP 1 VAL HA 6 0.1093 1.008 ; qtot 0.8432 40 7 CT 1 VAL CB 7 0.3196 12.01 ; qtot 1.163 41 8 HC 1 VAL HB 8 -0.0221 1.008 ; qtot 1.141 51 18 O 1 VAL O 18 -0.5722 16 ; qtot 1 71 37 O 2 ILE O 37 -0.619535 16 ; qtot 1 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-hrex-3/ |
H A D | processed.top | 6962 7 O 1 DAG O16 2 -0.6 15.9994 ; qtot 0 6963 8 CH2 1 DAG C17 4 0 14.027 ; qtot 0 6964 9 CH2 1 DAG C18 4 0 14.027 ; qtot 0 6965 10 CH2 1 DAG C19 5 0 14.027 ; qtot 0 6966 11 CH2 1 DAG C20 5 0 14.027 ; qtot 0 6967 12 CH2 1 DAG C21 6 0 14.027 ; qtot 0 6968 13 CH2 1 DAG C22 6 0 14.027 ; qtot 0 6969 14 CH2 1 DAG C23 7 0 14.027 ; qtot 0 6972 17 CH2 1 DAG C26 8 0 14.027 ; qtot 0 6974 19 CH2 1 DAG C28 9 0 14.027 ; qtot 0 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/hybrid_force_matching/ |
H A D | topol.top | 10 1 opls_135 1 CHL C 1 -0.18 12.011 ; qtot -0.18 11 2 opls_140 1 CHL H1 1 0.06 1.008 ; qtot -0.12 12 3 opls_140 1 CHL H2 1 0.06 1.008 ; qtot -0.06 13 4 opls_140 1 CHL H3 1 0.06 1.008 ; qtot 0 14 5 opls_136 2 CH2 C 2 -0.12 12.011 ; qtot -0.12 15 6 opls_140 2 CH2 H1 2 0.06 1.008 ; qtot -0.06 16 7 opls_140 2 CH2 H2 2 0.06 1.008 ; qtot 0 19 10 opls_140 3 CH2 H2 3 0.06 1.008 ; qtot 0 22 13 opls_140 4 CH2 H2 4 0.06 1.008 ; qtot 0 25 16 opls_140 5 CH2 H2 5 0.06 1.008 ; qtot 0 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/hybrid_force_matching/ |
H A D | topol.top | 10 1 opls_135 1 CHL C 1 -0.18 12.011 ; qtot -0.18 11 2 opls_140 1 CHL H1 1 0.06 1.008 ; qtot -0.12 12 3 opls_140 1 CHL H2 1 0.06 1.008 ; qtot -0.06 13 4 opls_140 1 CHL H3 1 0.06 1.008 ; qtot 0 14 5 opls_136 2 CH2 C 2 -0.12 12.011 ; qtot -0.12 15 6 opls_140 2 CH2 H1 2 0.06 1.008 ; qtot -0.06 16 7 opls_140 2 CH2 H2 2 0.06 1.008 ; qtot 0 19 10 opls_140 3 CH2 H2 3 0.06 1.008 ; qtot 0 22 13 opls_140 4 CH2 H2 4 0.06 1.008 ; qtot 0 25 16 opls_140 5 CH2 H2 5 0.06 1.008 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-hrex-1/ |
H A D | processed.top | 772 23 H 31 RG5 H22 23 0.4364 1.008 ; qtot 0.494 827 76 N*_ 33 RU N1 76 0.0418 14.01 ; qtot -1.84 858 106 N*_ 34 RU N1 106 0.0418 14.01 ; qtot -2.84 891 138 H4_ 35 RC H6 138 0.1958 1.008 ; qtot -3.77 894 141 CA_ 35 RC C4 141 0.8185 12.01 ; qtot -3.28 896 143 H_ 35 RC H41 143 0.4234 1.008 ; qtot -3.81 928 174 NA_ 36 RG N1 174 -0.4787 14.01 ; qtot -5.52 963 208 NA 37 RG N1 208 -0.4787 14.01 ; qtot -6.52 993 237 H4 38 RC3 H6 237 0.1958 1.008 ; qtot -6.77 996 240 CA 38 RC3 C4 240 0.8185 12.01 ; qtot -6.28 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/ |
H A D | topol.top | 9 1 opls_135 1 CHL C 1 -0.18 12.011 ; qtot -0.18 10 2 opls_140 1 CHL H1 1 0.06 1.008 ; qtot -0.12 11 3 opls_140 1 CHL H2 1 0.06 1.008 ; qtot -0.06 12 4 opls_140 1 CHL H3 1 0.06 1.008 ; qtot 0 13 5 opls_136 2 CH2 C 2 -0.12 12.011 ; qtot -0.12 14 6 opls_140 2 CH2 H1 2 0.06 1.008 ; qtot -0.06 15 7 opls_140 2 CH2 H2 2 0.06 1.008 ; qtot 0 18 10 opls_140 3 CH2 H2 3 0.06 1.008 ; qtot 0 21 13 opls_140 4 CH2 H2 4 0.06 1.008 ; qtot 0 24 16 opls_140 5 CH2 H2 5 0.06 1.008 ; qtot 0 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/atomistic/ |
H A D | topol.top | 9 1 opls_135 1 CHL C 1 -0.18 12.011 ; qtot -0.18 10 2 opls_140 1 CHL H1 1 0.06 1.008 ; qtot -0.12 11 3 opls_140 1 CHL H2 1 0.06 1.008 ; qtot -0.06 12 4 opls_140 1 CHL H3 1 0.06 1.008 ; qtot 0 13 5 opls_136 2 CH2 C 2 -0.12 12.011 ; qtot -0.12 14 6 opls_140 2 CH2 H1 2 0.06 1.008 ; qtot -0.06 15 7 opls_140 2 CH2 H2 2 0.06 1.008 ; qtot 0 18 10 opls_140 3 CH2 H2 3 0.06 1.008 ; qtot 0 21 13 opls_140 4 CH2 H2 4 0.06 1.008 ; qtot 0 24 16 opls_140 5 CH2 H2 5 0.06 1.008 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-2/BIASED_DYNAMICS/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/test/gromacs/test2/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-2/PATH-isocommittor/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-2/PCA-isocommittor/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-2/2CV-isocommittor/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-4/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/JARZ/MAKE_STEER/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-5/SIMPLE_STEER/ |
H A D | topol.top | 24 1 CT3 1 ALAD CL 1 -0.27 12.011 ; qtot -0.27 25 2 HA 1 ALAD HL1 1 0.09 1.008 ; qtot -0.18 26 3 HA 1 ALAD HL2 1 0.09 1.008 ; qtot -0.09 27 4 HA 1 ALAD HL3 1 0.09 1.008 ; qtot 0 28 5 C 1 ALAD CLP 2 0.51 12.011 ; qtot 0.51 29 6 O 1 ALAD OL 2 -0.51 15.999 ; qtot 0 30 7 NH1 1 ALAD NL 3 -0.47 14.007 ; qtot -0.47 33 10 HB 1 ALAD HA 3 0.09 1.008 ; qtot 0 37 14 HA 1 ALAD HB3 4 0.09 1.008 ; qtot 0 39 16 O 1 ALAD OR 5 -0.51 15.999 ; qtot 0 [all …]
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