/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MD_FILES/ |
H A D | conf.gro | 5 1ALAB HB2 3 3.049 0.066 0.465 0.0758 0.1245 0.0630 10 2ALAB HB2 8 0.237 0.395 0.509 0.1408 0.0403 0.0072 15 3ALAB HB2 13 0.104 3.734 1.249 -0.0427 0.0533 0.0752 20 4ALAB HB2 18 0.152 0.202 1.533 0.1514 0.1048 -0.1845 25 5ALAB HB2 23 0.301 0.184 1.907 0.0260 0.0278 0.0702 30 6ALAB HB2 28 0.125 3.701 2.223 -0.0150 0.1106 -0.0321 35 7ALAB HB2 33 -0.007 0.104 2.472 0.1039 -0.0011 -0.0437 40 8ALAB HB2 38 0.296 0.078 2.798 0.0319 -0.0515 -0.0446 45 9ALAB HB2 43 0.088 3.423 3.230 -0.0830 0.0014 0.0627 50 10ALAB HB2 48 0.132 3.709 3.412 0.0549 -0.1802 -0.1557 [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/GROMACS/Methane/MD_FILES/ |
H A D | conf.gro | 5 1ALAB HB2 3 3.049 0.066 0.465 0.0758 0.1245 0.0630 10 2ALAB HB2 8 0.237 0.395 0.509 0.1408 0.0403 0.0072 15 3ALAB HB2 13 0.104 3.734 1.249 -0.0427 0.0533 0.0752 20 4ALAB HB2 18 0.152 0.202 1.533 0.1514 0.1048 -0.1845 25 5ALAB HB2 23 0.301 0.184 1.907 0.0260 0.0278 0.0702 30 6ALAB HB2 28 0.125 3.701 2.223 -0.0150 0.1106 -0.0321 35 7ALAB HB2 33 -0.007 0.104 2.472 0.1039 -0.0011 -0.0437 40 8ALAB HB2 38 0.296 0.078 2.798 0.0319 -0.0515 -0.0446 45 9ALAB HB2 43 0.088 3.423 3.230 -0.0830 0.0014 0.0627 50 10ALAB HB2 48 0.132 3.709 3.412 0.0549 -0.1802 -0.1557 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mpi/ |
H A D | ala12_trajectory.1.xyz | 15 HB2 -0.3692 -0.9631 2.1621 25 HB2 -0.5784 -0.3814 1.8111 35 HB2 -0.8464 -0.5754 2.2878 45 HB2 -1.0762 -0.6041 1.6713 55 HB2 -1.4787 -0.6446 2.1785 65 HB2 -1.8483 -0.5227 1.948 75 HB2 -1.5413 -0.6569 1.3485 85 HB2 -1.5439 -1.2671 1.5482 95 HB2 -1.2379 -1.317 2.0044 105 HB2 -0.6989 -0.9381 1.9309 [all …]
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H A D | ala12_trajectory.0.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/secondarystructure/rt32/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-bayesgje/ |
H A D | ala12_trajectory.1.xyz | 15 HB2 -0.3692 -0.9631 2.1621 25 HB2 -0.5784 -0.3814 1.8111 35 HB2 -0.8464 -0.5754 2.2878 45 HB2 -1.0762 -0.6041 1.6713 55 HB2 -1.4787 -0.6446 2.1785 65 HB2 -1.8483 -0.5227 1.948 75 HB2 -1.5413 -0.6569 1.3485 85 HB2 -1.5439 -1.2671 1.5482 95 HB2 -1.2379 -1.317 2.0044 105 HB2 -0.6989 -0.9381 1.9309 [all …]
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H A D | ala12_trajectory.0.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mi/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mpi/ |
H A D | ala12_trajectory.1.xyz | 15 HB2 -0.3692 -0.9631 2.1621 25 HB2 -0.5784 -0.3814 1.8111 35 HB2 -0.8464 -0.5754 2.2878 45 HB2 -1.0762 -0.6041 1.6713 55 HB2 -1.4787 -0.6446 2.1785 65 HB2 -1.8483 -0.5227 1.948 75 HB2 -1.5413 -0.6569 1.3485 85 HB2 -1.5439 -1.2671 1.5482 95 HB2 -1.2379 -1.317 2.0044 105 HB2 -0.6989 -0.9381 1.9309 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mi/ |
H A D | ala12_trajectory.0.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt24/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt31/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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H A D | helix-pr.xyz.reference | 15 HB2 -5.440000000000 -5.140000000000 25.110000000000 25 HB2 -4.510000000000 -10.140000000000 24.250000000000 35 HB2 -10.100000000000 -10.330000000000 22.310000000000 45 HB2 -7.860000000000 -6.290000000000 18.960000000000 55 HB2 -14.360000000000 -5.550000000000 19.180000000000 65 HB2 -13.230000000000 -4.430000000000 13.050000000000 75 HB2 -16.110000000000 -7.810000000000 9.840000000000 85 HB2 -16.220000000000 -11.500000000000 12.290000000000 95 HB2 -13.580000000000 -10.250000000000 19.050000000000 105 HB2 -9.380000000000 -9.940000000000 15.570000000000 [all …]
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H A D | helix.reference | 15 HB2 -5.440000 -5.140000 25.110000 25 HB2 -4.510000 -10.140000 24.250000 35 HB2 -10.100000 -10.330000 22.310000 45 HB2 -7.860000 -6.290000 18.960000 55 HB2 -14.360000 -5.550000 19.180000 65 HB2 -13.230000 -4.430000 13.050000 75 HB2 -16.110000 -7.810000 9.840000 105 HB2 -9.380000 -9.940000 15.570000 115 HB2 -6.280000 -13.300000 19.240000 125 HB2 -5.450000 -6.760000 18.780000 [all …]
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H A D | helix.xyz.reference | 15 HB2 -5.440000 -5.140000 25.110000 25 HB2 -4.510000 -10.140000 24.250000 35 HB2 -10.100000 -10.330000 22.310000 45 HB2 -7.860000 -6.290000 18.960000 55 HB2 -14.360000 -5.550000 19.180000 65 HB2 -13.230000 -4.430000 13.050000 75 HB2 -16.110000 -7.810000 9.840000 105 HB2 -9.380000 -9.940000 15.570000 115 HB2 -6.280000 -13.300000 19.240000 125 HB2 -5.450000 -6.760000 18.780000 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt63/ |
H A D | protein.xyz.reference | 15 HB2 0.361000 -0.242333 0.314000 25 HB2 0.454000 -0.742333 0.228000 35 HB2 -0.105000 -0.761333 0.034000 45 HB2 0.119000 -0.357333 -0.301000 55 HB2 -0.531000 -0.283333 -0.279000 65 HB2 -0.418000 -0.171333 -0.892000 159 HB2 -0.368667 0.517667 0.313000 169 HB2 -1.045667 0.494667 0.627000 179 HB2 -1.073667 1.001667 0.292000 323 HB2 1.298667 0.416000 0.508333 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt65-mpi/ |
H A D | ala12_trajectory.0.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32b/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-plumed/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54-xdrfile/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-restart/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-egabf/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-multirep/ |
H A D | ala12_trajectory.xyz | 15 HB2 -0.5438 -0.5144 2.5114 25 HB2 -0.451 -1.0142 2.4246 35 HB2 -1.0099 -1.0329 2.2305 45 HB2 -0.7859 -0.629 1.8963 55 HB2 -1.4356 -0.5552 1.9178 65 HB2 -1.3232 -0.4434 1.3048 75 HB2 -1.6105 -0.7811 0.9835 85 HB2 -1.6217 -1.1496 1.2294 95 HB2 -1.3581 -1.0251 1.9048 105 HB2 -0.938 -0.9942 1.5574 [all …]
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