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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MD_FILES/
H A Dconf.gro5 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 …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/GROMACS/Methane/MD_FILES/
H A Dconf.gro5 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mpi/
H A Dala12_trajectory.1.xyz15 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 …]
H A Dala12_trajectory.0.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/secondarystructure/rt32/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-bayesgje/
H A Dala12_trajectory.1.xyz15 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 …]
H A Dala12_trajectory.0.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mi/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mpi/
H A Dala12_trajectory.1.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mi/
H A Dala12_trajectory.0.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt24/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt31/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54/
H A Dala12_trajectory.xyz15 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 …]
H A Dhelix-pr.xyz.reference15 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 …]
H A Dhelix.reference15 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 …]
H A Dhelix.xyz.reference15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt63/
H A Dprotein.xyz.reference15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt65-mpi/
H A Dala12_trajectory.0.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32b/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-plumed/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54-xdrfile/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-restart/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-egabf/
H A Dala12_trajectory.xyz15 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-multirep/
H A Dala12_trajectory.xyz15 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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