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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/GROMACS/Methane/MD_FILES/
H A Dconf.gro4 1ALAB HB1 2 3.124 0.148 0.603 -0.0783 0.1469 -0.1016
9 2ALAB HB1 7 0.082 0.346 0.581 -0.0663 -0.0601 -0.0417
14 3ALAB HB1 12 0.117 3.611 1.120 0.0664 -0.0075 -0.0495
19 4ALAB HB1 17 0.053 0.123 1.658 -0.1944 -0.0653 -0.0245
24 5ALAB HB1 22 0.306 0.016 1.849 0.0055 -0.1267 -0.0689
29 6ALAB HB1 27 -0.049 3.731 2.202 0.0493 0.0138 -0.1260
34 7ALAB HB1 32 0.168 0.070 2.480 0.2015 0.0019 0.0917
39 8ALAB HB1 37 0.384 0.022 2.654 -0.0594 0.0480 0.0757
44 9ALAB HB1 42 0.106 3.295 3.107 0.1766 0.0990 -0.0997
49 10ALAB HB1 47 -0.009 3.616 3.358 0.0582 0.0782 -0.0312
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/GROMACS/Methane/MD_FILES/
H A Dconf.gro4 1ALAB HB1 2 3.124 0.148 0.603 -0.0783 0.1469 -0.1016
9 2ALAB HB1 7 0.082 0.346 0.581 -0.0663 -0.0601 -0.0417
14 3ALAB HB1 12 0.117 3.611 1.120 0.0664 -0.0075 -0.0495
19 4ALAB HB1 17 0.053 0.123 1.658 -0.1944 -0.0653 -0.0245
24 5ALAB HB1 22 0.306 0.016 1.849 0.0055 -0.1267 -0.0689
29 6ALAB HB1 27 -0.049 3.731 2.202 0.0493 0.0138 -0.1260
34 7ALAB HB1 32 0.168 0.070 2.480 0.2015 0.0019 0.0917
39 8ALAB HB1 37 0.384 0.022 2.654 -0.0594 0.0480 0.0757
44 9ALAB HB1 42 0.106 3.295 3.107 0.1766 0.0990 -0.0997
49 10ALAB HB1 47 -0.009 3.616 3.358 0.0582 0.0782 -0.0312
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mpi/
H A Dala12_trajectory.1.xyz14 HB1 -0.5131 -0.9971 2.0713
24 HB1 -0.4193 -0.4505 1.7626
34 HB1 -0.8937 -0.4255 2.2001
44 HB1 -1.1367 -0.7735 1.7121
54 HB1 -1.5586 -0.7846 2.2295
64 HB1 -1.6943 -0.4895 1.8649
74 HB1 -1.6191 -0.5541 1.4704
84 HB1 -1.418 -1.1685 1.4675
94 HB1 -1.0949 -1.282 1.9006
148 HB1 -0.401 -0.4351 2.4674
[all …]
H A Dala12_trajectory.0.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/secondarystructure/rt32/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-bayesgje/
H A Dala12_trajectory.1.xyz14 HB1 -0.5131 -0.9971 2.0713
24 HB1 -0.4193 -0.4505 1.7626
34 HB1 -0.8937 -0.4255 2.2001
44 HB1 -1.1367 -0.7735 1.7121
54 HB1 -1.5586 -0.7846 2.2295
64 HB1 -1.6943 -0.4895 1.8649
74 HB1 -1.6191 -0.5541 1.4704
84 HB1 -1.418 -1.1685 1.4675
94 HB1 -1.0949 -1.282 1.9006
148 HB1 -0.401 -0.4351 2.4674
[all …]
H A Dala12_trajectory.0.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mi/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-noe-mpi/
H A Dala12_trajectory.1.xyz14 HB1 -0.5131 -0.9971 2.0713
24 HB1 -0.4193 -0.4505 1.7626
34 HB1 -0.8937 -0.4255 2.2001
44 HB1 -1.1367 -0.7735 1.7121
54 HB1 -1.5586 -0.7846 2.2295
64 HB1 -1.6943 -0.4895 1.8649
74 HB1 -1.6191 -0.5541 1.4704
84 HB1 -1.418 -1.1685 1.4675
94 HB1 -1.0949 -1.282 1.9006
148 HB1 -0.401 -0.4351 2.4674
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/isdb/rt-rdc-mi/
H A Dala12_trajectory.0.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt24/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt31/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
H A Dhelix-pr.xyz.reference14 HB1 -4.010000000000 -4.350000000000 24.670000000000
24 HB1 -3.760000000000 -8.710000000000 25.080000000000
34 HB1 -8.630000000000 -10.790000000000 23.190000000000
44 HB1 -8.530000000000 -7.140000000000 17.650000000000
54 HB1 -15.330000000000 -6.500000000000 17.990000000000
64 HB1 -14.480000000000 -3.100000000000 13.050000000000
74 HB1 -16.480000000000 -6.070000000000 9.980000000000
84 HB1 -14.570000000000 -10.970000000000 12.920000000000
94 HB1 -14.900000000000 -9.230000000000 18.340000000000
104 HB1 -8.580000000000 -11.590000000000 15.420000000000
[all …]
H A Dhelix.reference14 HB1 -4.010000 -4.350000 24.670000
24 HB1 -3.760000 -8.710000 25.080000
34 HB1 -8.630000 -10.790000 23.190000
44 HB1 -8.530000 -7.140000 17.650000
54 HB1 -15.330000 -6.500000 17.990000
64 HB1 -14.480000 -3.100000 13.050000
74 HB1 -16.480000 -6.070000 9.980000
94 HB1 -14.900000 -9.230000 18.340000
124 HB1 -4.290000 -6.300000 17.500000
158 HB1 -5.530000 -6.870000 17.400000
[all …]
H A Dhelix.xyz.reference14 HB1 -4.010000 -4.350000 24.670000
24 HB1 -3.760000 -8.710000 25.080000
34 HB1 -8.630000 -10.790000 23.190000
44 HB1 -8.530000 -7.140000 17.650000
54 HB1 -15.330000 -6.500000 17.990000
64 HB1 -14.480000 -3.100000 13.050000
74 HB1 -16.480000 -6.070000 9.980000
94 HB1 -14.900000 -9.230000 18.340000
124 HB1 -4.290000 -6.300000 17.500000
158 HB1 -5.530000 -6.870000 17.400000
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt63/
H A Dprotein.xyz.reference14 HB1 0.504000 -0.163333 0.270000
24 HB1 0.529000 -0.599333 0.311000
34 HB1 0.042000 -0.807333 0.122000
44 HB1 0.052000 -0.442333 -0.432000
54 HB1 -0.628000 -0.378333 -0.398000
64 HB1 -0.543000 -0.038333 -0.892000
104 HB1 0.047000 -0.887333 -0.655000
158 HB1 -0.509667 0.520667 0.205000
168 HB1 -0.942667 0.360667 0.624000
302 HB1 0.691667 0.214000 0.004333
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt65-mpi/
H A Dala12_trajectory.0.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt32b/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt-plumed/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/basic/rt54-xdrfile/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-restart/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-egabf/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/drr/rt-multirep/
H A Dala12_trajectory.xyz14 HB1 -0.401 -0.4351 2.4674
24 HB1 -0.376 -0.8709 2.5082
34 HB1 -0.8633 -1.0787 2.319
44 HB1 -0.8531 -0.7143 1.7651
54 HB1 -1.5329 -0.6504 1.799
64 HB1 -1.4478 -0.3098 1.3049
74 HB1 -1.6476 -0.6072 0.9975
84 HB1 -1.4572 -1.0975 1.2918
94 HB1 -1.4897 -0.9229 1.8335
114 HB1 -0.5215 -1.271 1.7917
[all …]

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