/dports/science/plumed/plumed2-2.7.2/regtest/pamm/rt-pamm-periodic/ |
H A D | M1d_open.xyz | 23 HD1 20.400000 43.660000 28.840000 37 HD1 20.980000 39.159996 36.119999 63 HD1 17.139999 32.180000 33.139999 85 HD1 20.820000 38.340000 25.680000 128 1HD1 18.200001 30.200001 26.080000 129 2HD1 18.540001 28.420000 25.959997 130 3HD1 17.400000 28.959999 27.179998 151 HD1 26.639997 34.880001 26.279999 171 HD1 28.039999 30.120001 32.220001 194 1HD1 22.239998 25.779999 31.500000 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos53a5.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos53a6.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos45a3.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos54a7.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos43a1.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/gromos43a2.ff/ |
H A D | aminoacids.vsd | 24 CD1 HD1 0.109 35 CG CD1 HD1 120.0 37 HD1 CD1 CE1 120.0 53 CD1 HD1 0.109 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 89 CD1 HD1 0.109 111 HD1 CD1 NE1 126.0 129 ND1 HD1 0.100 135 CG ND1 HD1 126.0 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/maze/traj/ |
H A D | trajectory.gro | 50 1 HD1 48 3.458 2.679 3.482 64 1 HD1 62 3.541 2.762 4.363 137 1 HD1 135 4.309 2.614 4.325 164 1 HD1 162 4.677 2.452 3.650 233 1 HD1 231 4.517 4.077 4.442 276 1 HD1 274 4.679 4.516 5.031 301 1 HD1 299 3.703 4.574 5.087 315 1 HD1 313 4.199 4.230 4.546 338 1 HD1 336 4.081 5.195 4.144 406 1 HD1 404 3.297 4.928 3.801 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/others/isdb-1/charmm36-eef1sb.ff/ |
H A D | merged.vsd | 56 CD1 HD1 0.108 67 CG CD1 HD1 120.0 69 HD1 CD1 CE1 120.0 85 CD1 HD1 0.108 97 CG CD1 HD1 120.0 99 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 161 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 83 CD1 HD1 0.108 95 CG CD1 HD1 120.0 97 HD1 CD1 CE1 120.0 119 CD1 HD1 0.108 140 CG CD1 HD1 124.6 141 HD1 CD1 NE1 125.7 159 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber96.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amberGS.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber94.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb-ildn.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber99sb.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/amber03.ff/ |
H A D | aminoacids.vsd | 54 CD1 HD1 0.108 65 CG CD1 HD1 120.0 67 HD1 CD1 CE1 120.0 84 CD1 HD1 0.108 96 CG CD1 HD1 120.0 98 HD1 CD1 CE1 120.0 121 CD1 HD1 0.108 142 CG CD1 HD1 124.6 143 HD1 CD1 NE1 125.7 162 ND1 HD1 0.101 [all …]
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/dports/science/tinker/tinker/test/ |
H A D | ifabp.key | 1924 restrain-distance 666 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1925 restrain-distance 666 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1926 restrain-distance 666 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1927 restrain-distance 667 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1928 restrain-distance 667 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1929 restrain-distance 667 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1930 restrain-distance 668 1732 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1931 restrain-distance 668 1733 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 1932 restrain-distance 668 1734 0.111 1.86 8.53 [ 40 +HD1 108 +HD1] 13285 restrain-distance 84 666 0.333 1.86 9.30 [ 6 HD1 40 +HD1] [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone/data/ |
H A D | camshift.db | 85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/others/isdb-1/m_and_m/data/ |
H A D | camshift.db | 85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone-mi/data/ |
H A D | camshift.db | 85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-cs2backbone-mpi/data/ |
H A D | camshift.db | 85 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 202 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 319 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 436 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 553 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 670 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 786 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 902 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1018 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 1134 # CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2 [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/oplsaa.ff/ |
H A D | aminoacids.vsd | 59 CD1 HD1 0.108 70 CG CD1 HD1 120.0 72 HD1 CD1 CE1 120.0 88 CD1 HD1 0.108 100 CG CD1 HD1 120.0 102 HD1 CD1 CE1 120.0 124 CD1 HD1 0.108 145 CG CD1 HD1 124.6 146 HD1 CD1 NE1 125.7 164 ND1 HD1 0.101 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/old_tutorials/belfast-3/ |
H A D | trajectory-short.xyz | 40 HD1 24.400000 32.520000 30.980000 78 HD1 25.559999 32.599998 23.180000 149 HD1 27.840000 38.740002 21.820000 183 HD1 24.740000 31.299999 19.719999 298 HD1 24.400000 32.520000 30.980000 336 HD1 25.559999 32.599998 23.180000 407 HD1 27.840000 38.740002 21.820000 441 HD1 24.740000 31.299999 19.719999 556 HD1 21.208000 28.153999 28.528000 594 HD1 30.868000 33.514999 27.399000 [all …]
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/dports/science/plumed/plumed2-2.7.2/user-doc/tutorials/marvel-1/ |
H A D | trajectory-short.xyz | 40 HD1 24.400000 32.520000 30.980000 78 HD1 25.559999 32.599998 23.180000 149 HD1 27.840000 38.740002 21.820000 183 HD1 24.740000 31.299999 19.719999 298 HD1 21.208000 28.153999 28.528000 336 HD1 30.868000 33.514999 27.399000 407 HD1 31.804001 40.556999 21.506001 441 HD1 24.132999 30.648001 27.816000 556 HD1 21.816999 28.902000 28.653000 594 HD1 29.666000 34.762001 28.073000 [all …]
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