From d9135de83bdc04f2e9b3d2204fb95930b70c2d97 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 3 Oct 2013 18:59:27 +0200
Subject: [PATCH] Added PRECISION to DUMPATOMS
gro and xyz files can be written with a requested precision.
Notice that gro files produced in this way do not satisfy the official
documentation of gro format, but still work with e.g. vmd, gromacs,
and plumed driver
Closes #36
---
regtest/basic/rt54/helix-nm.gro.reference | 3168 ++++++++++----------
regtest/basic/rt54/helix-pr.gro.reference | 1620 ++++++++++
regtest/basic/rt54/helix-pr.xyz.reference | 1608 ++++++++++
regtest/basic/rt54/helix-sub.gro.reference | 312 +-
regtest/basic/rt54/helix.gro.reference | 3168 ++++++++++----------
regtest/basic/rt54/plumed.dat | 4 +
src/generic/DumpAtoms.cpp | 35 +-
7 files changed, 6585 insertions(+), 3330 deletions(-)
create mode 100644 regtest/basic/rt54/helix-pr.gro.reference
create mode 100644 regtest/basic/rt54/helix-pr.xyz.reference
diff --git a/regtest/basic/rt54/helix-nm.gro.reference b/regtest/basic/rt54/helix-nm.gro.reference
index b08cf48e7..6143d662a 100644
--- a/regtest/basic/rt54/helix-nm.gro.reference
+++ b/regtest/basic/rt54/helix-nm.gro.reference
@@ -1,1620 +1,1620 @@
Made with PLUMED t=0.000000
132
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- 1ACE CH3 2 -0.893 -0.335 2.231 0.0000 0.0000 0.0000
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+ 14NME HH32 131 -0.115 -0.628 1.999
+ 14NME HH33 132 -0.114 -0.802 2.060
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.050000
132
- 1ACE HH31 1 -0.022 -1.191 1.511 0.0000 0.0000 0.0000
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- 5ALA C 45 -1.287 -0.355 1.992 0.0000 0.0000 0.0000
- 5ALA O 46 -1.363 -0.357 1.895 0.0000 0.0000 0.0000
- 6ALA N 47 -1.330 -0.348 2.118 0.0000 0.0000 0.0000
- 6ALA H 48 -1.255 -0.352 2.185 0.0000 0.0000 0.0000
- 6ALA CA 49 -1.466 -0.348 2.167 0.0000 0.0000 0.0000
- 6ALA HA 50 -1.466 -0.369 2.274 0.0000 0.0000 0.0000
- 6ALA CB 51 -1.528 -0.209 2.154 0.0000 0.0000 0.0000
- 6ALA HB1 52 -1.511 -0.171 2.054 0.0000 0.0000 0.0000
- 6ALA HB2 53 -1.487 -0.142 2.230 0.0000 0.0000 0.0000
- 6ALA HB3 54 -1.634 -0.212 2.183 0.0000 0.0000 0.0000
- 6ALA C 55 -1.536 -0.467 2.102 0.0000 0.0000 0.0000
- 6ALA O 56 -1.511 -0.585 2.124 0.0000 0.0000 0.0000
- 7ALA N 57 -1.628 -0.437 2.010 0.0000 0.0000 0.0000
- 7ALA H 58 -1.622 -0.343 1.973 0.0000 0.0000 0.0000
- 7ALA CA 59 -1.720 -0.525 1.940 0.0000 0.0000 0.0000
- 7ALA HA 60 -1.786 -0.574 2.010 0.0000 0.0000 0.0000
- 7ALA CB 61 -1.803 -0.437 1.847 0.0000 0.0000 0.0000
- 7ALA HB1 62 -1.738 -0.389 1.774 0.0000 0.0000 0.0000
- 7ALA HB2 63 -1.841 -0.359 1.914 0.0000 0.0000 0.0000
- 7ALA HB3 64 -1.871 -0.502 1.793 0.0000 0.0000 0.0000
- 7ALA C 65 -1.648 -0.622 1.848 0.0000 0.0000 0.0000
- 7ALA O 66 -1.697 -0.734 1.832 0.0000 0.0000 0.0000
- 8ALA N 67 -1.533 -0.582 1.793 0.0000 0.0000 0.0000
- 8ALA H 68 -1.501 -0.493 1.826 0.0000 0.0000 0.0000
- 8ALA CA 69 -1.430 -0.679 1.760 0.0000 0.0000 0.0000
- 8ALA HA 70 -1.471 -0.765 1.707 0.0000 0.0000 0.0000
- 8ALA CB 71 -1.332 -0.608 1.667 0.0000 0.0000 0.0000
- 8ALA HB1 72 -1.287 -0.682 1.602 0.0000 0.0000 0.0000
- 8ALA HB2 73 -1.257 -0.548 1.719 0.0000 0.0000 0.0000
- 8ALA HB3 74 -1.390 -0.536 1.609 0.0000 0.0000 0.0000
- 8ALA C 75 -1.378 -0.744 1.888 0.0000 0.0000 0.0000
- 8ALA O 76 -1.275 -0.704 1.942 0.0000 0.0000 0.0000
- 9ALA N 77 -1.452 -0.839 1.946 0.0000 0.0000 0.0000
- 9ALA H 78 -1.538 -0.859 1.897 0.0000 0.0000 0.0000
- 9ALA CA 79 -1.419 -0.903 2.072 0.0000 0.0000 0.0000
- 9ALA HA 80 -1.420 -0.833 2.156 0.0000 0.0000 0.0000
- 9ALA CB 81 -1.531 -0.994 2.122 0.0000 0.0000 0.0000
- 9ALA HB1 82 -1.511 -1.010 2.228 0.0000 0.0000 0.0000
- 9ALA HB2 83 -1.531 -1.091 2.073 0.0000 0.0000 0.0000
- 9ALA HB3 84 -1.630 -0.955 2.097 0.0000 0.0000 0.0000
- 9ALA C 85 -1.283 -0.970 2.072 0.0000 0.0000 0.0000
- 9ALA O 86 -1.228 -0.985 2.181 0.0000 0.0000 0.0000
- 10ALA N 87 -1.243 -1.021 1.955 0.0000 0.0000 0.0000
- 10ALA H 88 -1.303 -1.005 1.876 0.0000 0.0000 0.0000
- 10ALA CA 89 -1.115 -1.079 1.918 0.0000 0.0000 0.0000
- 10ALA HA 90 -1.031 -1.040 1.975 0.0000 0.0000 0.0000
- 10ALA CB 91 -1.127 -1.229 1.941 0.0000 0.0000 0.0000
- 10ALA HB1 92 -1.210 -1.273 1.887 0.0000 0.0000 0.0000
- 10ALA HB2 93 -1.126 -1.256 2.047 0.0000 0.0000 0.0000
- 10ALA HB3 94 -1.043 -1.286 1.901 0.0000 0.0000 0.0000
- 10ALA C 95 -1.100 -1.066 1.767 0.0000 0.0000 0.0000
- 10ALA O 96 -1.203 -1.084 1.703 0.0000 0.0000 0.0000
- 11ALA N 97 -0.980 -1.044 1.712 0.0000 0.0000 0.0000
- 11ALA H 98 -0.897 -1.014 1.760 0.0000 0.0000 0.0000
- 11ALA CA 99 -0.959 -1.027 1.570 0.0000 0.0000 0.0000
- 11ALA HA 100 -1.029 -1.091 1.518 0.0000 0.0000 0.0000
- 11ALA CB 101 -0.985 -0.884 1.522 0.0000 0.0000 0.0000
- 11ALA HB1 102 -0.933 -0.812 1.585 0.0000 0.0000 0.0000
- 11ALA HB2 103 -1.088 -0.847 1.527 0.0000 0.0000 0.0000
- 11ALA HB3 104 -0.955 -0.878 1.418 0.0000 0.0000 0.0000
- 11ALA C 105 -0.818 -1.079 1.542 0.0000 0.0000 0.0000
- 11ALA O 106 -0.720 -1.010 1.567 0.0000 0.0000 0.0000
- 12ALA N 107 -0.810 -1.192 1.471 0.0000 0.0000 0.0000
- 12ALA H 108 -0.899 -1.232 1.447 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.694 -1.250 1.405 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.616 -1.248 1.481 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.729 -1.394 1.371 0.0000 0.0000 0.0000
- 12ALA HB1 112 -0.756 -1.445 1.464 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.635 -1.447 1.353 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.810 -1.405 1.299 0.0000 0.0000 0.0000
- 12ALA C 115 -0.643 -1.158 1.295 0.0000 0.0000 0.0000
- 12ALA O 116 -0.717 -1.094 1.220 0.0000 0.0000 0.0000
- 13ALA N 117 -0.510 -1.144 1.290 0.0000 0.0000 0.0000
- 13ALA H 118 -0.454 -1.190 1.361 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.445 -1.053 1.199 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.510 -1.024 1.117 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.388 -0.929 1.268 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.291 -0.949 1.314 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.462 -0.882 1.333 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.372 -0.861 1.185 0.0000 0.0000 0.0000
- 13ALA C 125 -0.332 -1.121 1.123 0.0000 0.0000 0.0000
- 13ALA O 126 -0.322 -1.111 1.001 0.0000 0.0000 0.0000
- 14NME N 127 -0.249 -1.196 1.196 0.0000 0.0000 0.0000
- 14NME H 128 -0.277 -1.213 1.292 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.133 -1.261 1.139 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.121 -1.218 1.040 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.148 -1.369 1.146 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.043 -1.233 1.193 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.022 -1.191 1.511
+ 1ACE CH3 2 -0.086 -1.241 1.583
+ 1ACE HH32 3 -0.085 -1.347 1.559
+ 1ACE HH33 4 -0.041 -1.210 1.677
+ 1ACE C 5 -0.234 -1.207 1.574
+ 1ACE O 6 -0.296 -1.249 1.476
+ 2ALA N 7 -0.285 -1.128 1.669
+ 2ALA H 8 -0.219 -1.076 1.724
+ 2ALA CA 9 -0.423 -1.089 1.690
+ 2ALA HA 10 -0.467 -1.054 1.596
+ 2ALA CB 11 -0.508 -1.207 1.738
+ 2ALA HB1 12 -0.474 -1.239 1.837
+ 2ALA HB2 13 -0.488 -1.296 1.679
+ 2ALA HB3 14 -0.614 -1.180 1.738
+ 2ALA C 15 -0.433 -0.975 1.789
+ 2ALA O 16 -0.330 -0.930 1.841
+ 3ALA N 17 -0.553 -0.923 1.818
+ 3ALA H 18 -0.641 -0.957 1.782
+ 3ALA CA 19 -0.579 -0.816 1.911
+ 3ALA HA 20 -0.531 -0.825 2.008
+ 3ALA CB 21 -0.521 -0.692 1.844
+ 3ALA HB1 22 -0.553 -0.687 1.740
+ 3ALA HB2 23 -0.412 -0.690 1.848
+ 3ALA HB3 24 -0.548 -0.603 1.901
+ 3ALA C 25 -0.729 -0.807 1.939
+ 3ALA O 26 -0.790 -0.909 1.910
+ 4ALA N 27 -0.780 -0.703 2.006
+ 4ALA H 28 -0.724 -0.620 2.014
+ 4ALA CA 29 -0.923 -0.687 2.019
+ 4ALA HA 30 -0.969 -0.739 1.935
+ 4ALA CB 31 -0.985 -0.739 2.149
+ 4ALA HB1 32 -0.986 -0.847 2.159
+ 4ALA HB2 33 -1.089 -0.713 2.162
+ 4ALA HB3 34 -0.928 -0.699 2.234
+ 4ALA C 35 -0.960 -0.539 2.015
+ 4ALA O 36 -0.878 -0.450 2.032
+ 5ALA N 37 -1.083 -0.503 1.978
+ 5ALA H 38 -1.152 -0.577 1.966
+ 5ALA CA 39 -1.136 -0.368 1.973
+ 5ALA HA 40 -1.090 -0.303 2.047
+ 5ALA CB 41 -1.093 -0.311 1.838
+ 5ALA HB1 42 -0.985 -0.301 1.834
+ 5ALA HB2 43 -1.117 -0.206 1.827
+ 5ALA HB3 44 -1.131 -0.367 1.752
+ 5ALA C 45 -1.287 -0.355 1.992
+ 5ALA O 46 -1.363 -0.357 1.895
+ 6ALA N 47 -1.330 -0.348 2.118
+ 6ALA H 48 -1.255 -0.352 2.185
+ 6ALA CA 49 -1.466 -0.348 2.167
+ 6ALA HA 50 -1.466 -0.369 2.274
+ 6ALA CB 51 -1.528 -0.209 2.154
+ 6ALA HB1 52 -1.511 -0.171 2.054
+ 6ALA HB2 53 -1.487 -0.142 2.230
+ 6ALA HB3 54 -1.634 -0.212 2.183
+ 6ALA C 55 -1.536 -0.467 2.102
+ 6ALA O 56 -1.511 -0.585 2.124
+ 7ALA N 57 -1.628 -0.437 2.010
+ 7ALA H 58 -1.622 -0.343 1.973
+ 7ALA CA 59 -1.720 -0.525 1.940
+ 7ALA HA 60 -1.786 -0.574 2.010
+ 7ALA CB 61 -1.803 -0.437 1.847
+ 7ALA HB1 62 -1.738 -0.389 1.774
+ 7ALA HB2 63 -1.841 -0.359 1.914
+ 7ALA HB3 64 -1.871 -0.502 1.793
+ 7ALA C 65 -1.648 -0.622 1.848
+ 7ALA O 66 -1.697 -0.734 1.832
+ 8ALA N 67 -1.533 -0.582 1.793
+ 8ALA H 68 -1.501 -0.493 1.826
+ 8ALA CA 69 -1.430 -0.679 1.760
+ 8ALA HA 70 -1.471 -0.765 1.707
+ 8ALA CB 71 -1.332 -0.608 1.667
+ 8ALA HB1 72 -1.287 -0.682 1.602
+ 8ALA HB2 73 -1.257 -0.548 1.719
+ 8ALA HB3 74 -1.390 -0.536 1.609
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+ 8ALA O 76 -1.275 -0.704 1.942
+ 9ALA N 77 -1.452 -0.839 1.946
+ 9ALA H 78 -1.538 -0.859 1.897
+ 9ALA CA 79 -1.419 -0.903 2.072
+ 9ALA HA 80 -1.420 -0.833 2.156
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+ 9ALA HB1 82 -1.511 -1.010 2.228
+ 9ALA HB2 83 -1.531 -1.091 2.073
+ 9ALA HB3 84 -1.630 -0.955 2.097
+ 9ALA C 85 -1.283 -0.970 2.072
+ 9ALA O 86 -1.228 -0.985 2.181
+ 10ALA N 87 -1.243 -1.021 1.955
+ 10ALA H 88 -1.303 -1.005 1.876
+ 10ALA CA 89 -1.115 -1.079 1.918
+ 10ALA HA 90 -1.031 -1.040 1.975
+ 10ALA CB 91 -1.127 -1.229 1.941
+ 10ALA HB1 92 -1.210 -1.273 1.887
+ 10ALA HB2 93 -1.126 -1.256 2.047
+ 10ALA HB3 94 -1.043 -1.286 1.901
+ 10ALA C 95 -1.100 -1.066 1.767
+ 10ALA O 96 -1.203 -1.084 1.703
+ 11ALA N 97 -0.980 -1.044 1.712
+ 11ALA H 98 -0.897 -1.014 1.760
+ 11ALA CA 99 -0.959 -1.027 1.570
+ 11ALA HA 100 -1.029 -1.091 1.518
+ 11ALA CB 101 -0.985 -0.884 1.522
+ 11ALA HB1 102 -0.933 -0.812 1.585
+ 11ALA HB2 103 -1.088 -0.847 1.527
+ 11ALA HB3 104 -0.955 -0.878 1.418
+ 11ALA C 105 -0.818 -1.079 1.542
+ 11ALA O 106 -0.720 -1.010 1.567
+ 12ALA N 107 -0.810 -1.192 1.471
+ 12ALA H 108 -0.899 -1.232 1.447
+ 12ALA CA 109 -0.694 -1.250 1.405
+ 12ALA HA 110 -0.616 -1.248 1.481
+ 12ALA CB 111 -0.729 -1.394 1.371
+ 12ALA HB1 112 -0.756 -1.445 1.464
+ 12ALA HB2 113 -0.635 -1.447 1.353
+ 12ALA HB3 114 -0.810 -1.405 1.299
+ 12ALA C 115 -0.643 -1.158 1.295
+ 12ALA O 116 -0.717 -1.094 1.220
+ 13ALA N 117 -0.510 -1.144 1.290
+ 13ALA H 118 -0.454 -1.190 1.361
+ 13ALA CA 119 -0.445 -1.053 1.199
+ 13ALA HA 120 -0.510 -1.024 1.117
+ 13ALA CB 121 -0.388 -0.929 1.268
+ 13ALA HB1 122 -0.291 -0.949 1.314
+ 13ALA HB2 123 -0.462 -0.882 1.333
+ 13ALA HB3 124 -0.372 -0.861 1.185
+ 13ALA C 125 -0.332 -1.121 1.123
+ 13ALA O 126 -0.322 -1.111 1.001
+ 14NME N 127 -0.249 -1.196 1.196
+ 14NME H 128 -0.277 -1.213 1.292
+ 14NME CH3 129 -0.133 -1.261 1.139
+ 14NME HH31 130 -0.121 -1.218 1.040
+ 14NME HH32 131 -0.148 -1.369 1.146
+ 14NME HH33 132 -0.043 -1.233 1.193
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.100000
132
- 1ACE HH31 1 -1.697 -0.728 1.714 0.0000 0.0000 0.0000
- 1ACE CH3 2 -1.714 -0.818 1.773 0.0000 0.0000 0.0000
- 1ACE HH32 3 -1.805 -0.789 1.825 0.0000 0.0000 0.0000
- 1ACE HH33 4 -1.737 -0.908 1.716 0.0000 0.0000 0.0000
- 1ACE C 5 -1.589 -0.834 1.859 0.0000 0.0000 0.0000
- 1ACE O 6 -1.546 -0.746 1.933 0.0000 0.0000 0.0000
- 2ALA N 7 -1.531 -0.952 1.836 0.0000 0.0000 0.0000
- 2ALA H 8 -1.561 -1.001 1.753 0.0000 0.0000 0.0000
- 2ALA CA 9 -1.432 -1.004 1.929 0.0000 0.0000 0.0000
- 2ALA HA 10 -1.452 -0.954 2.023 0.0000 0.0000 0.0000
- 2ALA CB 11 -1.453 -1.154 1.948 0.0000 0.0000 0.0000
- 2ALA HB1 12 -1.407 -1.191 2.039 0.0000 0.0000 0.0000
- 2ALA HB2 13 -1.410 -1.201 1.859 0.0000 0.0000 0.0000
- 2ALA HB3 14 -1.555 -1.188 1.965 0.0000 0.0000 0.0000
- 2ALA C 15 -1.294 -0.951 1.891 0.0000 0.0000 0.0000
- 2ALA O 16 -1.280 -0.855 1.817 0.0000 0.0000 0.0000
- 3ALA N 17 -1.192 -1.021 1.941 0.0000 0.0000 0.0000
- 3ALA H 18 -1.201 -1.119 1.963 0.0000 0.0000 0.0000
- 3ALA CA 19 -1.057 -0.971 1.960 0.0000 0.0000 0.0000
- 3ALA HA 20 -1.053 -0.890 2.033 0.0000 0.0000 0.0000
- 3ALA CB 21 -0.982 -1.088 2.022 0.0000 0.0000 0.0000
- 3ALA HB1 22 -0.974 -1.181 1.966 0.0000 0.0000 0.0000
- 3ALA HB2 23 -1.031 -1.118 2.115 0.0000 0.0000 0.0000
- 3ALA HB3 24 -0.879 -1.056 2.038 0.0000 0.0000 0.0000
- 3ALA C 25 -0.995 -0.918 1.831 0.0000 0.0000 0.0000
- 3ALA O 26 -0.983 -0.990 1.732 0.0000 0.0000 0.0000
- 4ALA N 27 -0.950 -0.793 1.847 0.0000 0.0000 0.0000
- 4ALA H 28 -0.967 -0.746 1.935 0.0000 0.0000 0.0000
- 4ALA CA 29 -0.886 -0.719 1.741 0.0000 0.0000 0.0000
- 4ALA HA 30 -0.852 -0.785 1.661 0.0000 0.0000 0.0000
- 4ALA CB 31 -0.994 -0.632 1.677 0.0000 0.0000 0.0000
- 4ALA HB1 32 -1.011 -0.544 1.738 0.0000 0.0000 0.0000
- 4ALA HB2 33 -1.079 -0.697 1.653 0.0000 0.0000 0.0000
- 4ALA HB3 34 -0.963 -0.587 1.582 0.0000 0.0000 0.0000
- 4ALA C 35 -0.759 -0.647 1.785 0.0000 0.0000 0.0000
- 4ALA O 36 -0.766 -0.543 1.851 0.0000 0.0000 0.0000
- 5ALA N 37 -0.645 -0.711 1.760 0.0000 0.0000 0.0000
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- 5ALA CB 41 -0.436 -0.588 1.732 0.0000 0.0000 0.0000
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- 5ALA HB3 44 -0.332 -0.579 1.764 0.0000 0.0000 0.0000
- 5ALA C 45 -0.503 -0.659 1.961 0.0000 0.0000 0.0000
- 5ALA O 46 -0.453 -0.741 2.038 0.0000 0.0000 0.0000
- 6ALA N 47 -0.545 -0.540 2.003 0.0000 0.0000 0.0000
- 6ALA H 48 -0.586 -0.482 1.931 0.0000 0.0000 0.0000
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- 6ALA HA 50 -0.511 -0.569 2.205 0.0000 0.0000 0.0000
- 6ALA CB 51 -0.416 -0.382 2.142 0.0000 0.0000 0.0000
- 6ALA HB1 52 -0.328 -0.424 2.094 0.0000 0.0000 0.0000
- 6ALA HB2 53 -0.404 -0.342 2.242 0.0000 0.0000 0.0000
- 6ALA HB3 54 -0.448 -0.297 2.081 0.0000 0.0000 0.0000
- 6ALA C 55 -0.661 -0.426 2.182 0.0000 0.0000 0.0000
- 6ALA O 56 -0.671 -0.377 2.294 0.0000 0.0000 0.0000
- 7ALA N 57 -0.768 -0.431 2.103 0.0000 0.0000 0.0000
- 7ALA H 58 -0.754 -0.484 2.018 0.0000 0.0000 0.0000
- 7ALA CA 59 -0.905 -0.403 2.144 0.0000 0.0000 0.0000
- 7ALA HA 60 -0.904 -0.404 2.253 0.0000 0.0000 0.0000
- 7ALA CB 61 -0.944 -0.264 2.094 0.0000 0.0000 0.0000
- 7ALA HB1 62 -0.870 -0.189 2.124 0.0000 0.0000 0.0000
- 7ALA HB2 63 -1.039 -0.247 2.145 0.0000 0.0000 0.0000
- 7ALA HB3 64 -0.944 -0.267 1.985 0.0000 0.0000 0.0000
- 7ALA C 65 -0.996 -0.513 2.092 0.0000 0.0000 0.0000
- 7ALA O 66 -0.951 -0.625 2.069 0.0000 0.0000 0.0000
- 8ALA N 67 -1.125 -0.490 2.067 0.0000 0.0000 0.0000
- 8ALA H 68 -1.166 -0.398 2.071 0.0000 0.0000 0.0000
- 8ALA CA 69 -1.224 -0.586 2.022 0.0000 0.0000 0.0000
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- 8ALA HB1 72 -1.365 -0.719 2.115 0.0000 0.0000 0.0000
- 8ALA HB2 73 -1.349 -0.572 2.206 0.0000 0.0000 0.0000
- 8ALA HB3 74 -1.212 -0.688 2.204 0.0000 0.0000 0.0000
- 8ALA C 75 -1.306 -0.520 1.913 0.0000 0.0000 0.0000
- 8ALA O 76 -1.346 -0.405 1.929 0.0000 0.0000 0.0000
- 9ALA N 77 -1.310 -0.579 1.793 0.0000 0.0000 0.0000
- 9ALA H 78 -1.301 -0.679 1.803 0.0000 0.0000 0.0000
- 9ALA CA 79 -1.367 -0.524 1.671 0.0000 0.0000 0.0000
- 9ALA HA 80 -1.448 -0.458 1.703 0.0000 0.0000 0.0000
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- 9ALA HB3 84 -1.228 -0.359 1.676 0.0000 0.0000 0.0000
- 9ALA C 85 -1.431 -0.623 1.575 0.0000 0.0000 0.0000
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- 10ALA H 88 -1.308 -0.771 1.630 0.0000 0.0000 0.0000
- 10ALA CA 89 -1.417 -0.849 1.469 0.0000 0.0000 0.0000
- 10ALA HA 90 -1.517 -0.824 1.436 0.0000 0.0000 0.0000
- 10ALA CB 91 -1.312 -0.840 1.358 0.0000 0.0000 0.0000
- 10ALA HB1 92 -1.210 -0.831 1.396 0.0000 0.0000 0.0000
- 10ALA HB2 93 -1.328 -0.745 1.307 0.0000 0.0000 0.0000
- 10ALA HB3 94 -1.312 -0.928 1.294 0.0000 0.0000 0.0000
- 10ALA C 95 -1.425 -0.986 1.536 0.0000 0.0000 0.0000
- 10ALA O 96 -1.535 -1.029 1.569 0.0000 0.0000 0.0000
- 11ALA N 97 -1.317 -1.064 1.536 0.0000 0.0000 0.0000
- 11ALA H 98 -1.232 -1.016 1.508 0.0000 0.0000 0.0000
- 11ALA CA 99 -1.321 -1.203 1.577 0.0000 0.0000 0.0000
- 11ALA HA 100 -1.398 -1.217 1.653 0.0000 0.0000 0.0000
- 11ALA CB 101 -1.344 -1.289 1.453 0.0000 0.0000 0.0000
- 11ALA HB1 102 -1.261 -1.275 1.384 0.0000 0.0000 0.0000
- 11ALA HB2 103 -1.440 -1.269 1.404 0.0000 0.0000 0.0000
- 11ALA HB3 104 -1.343 -1.396 1.470 0.0000 0.0000 0.0000
- 11ALA C 105 -1.188 -1.238 1.643 0.0000 0.0000 0.0000
- 11ALA O 106 -1.182 -1.247 1.765 0.0000 0.0000 0.0000
- 12ALA N 107 -1.085 -1.285 1.572 0.0000 0.0000 0.0000
- 12ALA H 108 -1.102 -1.284 1.473 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.963 -1.350 1.614 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.942 -1.307 1.712 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.979 -1.500 1.633 0.0000 0.0000 0.0000
- 12ALA HB1 112 -1.079 -1.506 1.676 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.904 -1.532 1.705 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.969 -1.553 1.538 0.0000 0.0000 0.0000
- 12ALA C 115 -0.841 -1.312 1.530 0.0000 0.0000 0.0000
- 12ALA O 116 -0.781 -1.391 1.458 0.0000 0.0000 0.0000
- 13ALA N 117 -0.811 -1.183 1.538 0.0000 0.0000 0.0000
- 13ALA H 118 -0.861 -1.116 1.595 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.689 -1.136 1.476 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.633 -1.218 1.429 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.704 -1.034 1.364 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.611 -1.006 1.316 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.757 -0.947 1.402 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.759 -1.090 1.288 0.0000 0.0000 0.0000
- 13ALA C 125 -0.608 -1.070 1.586 0.0000 0.0000 0.0000
- 13ALA O 126 -0.634 -0.959 1.630 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.137 1.632 0.0000 0.0000 0.0000
- 14NME H 128 -0.480 -1.229 1.596 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.405 -1.081 1.724 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.330 -1.159 1.742 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.445 -1.056 1.822 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.351 -0.995 1.683 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.697 -0.728 1.714
+ 1ACE CH3 2 -1.714 -0.818 1.773
+ 1ACE HH32 3 -1.805 -0.789 1.825
+ 1ACE HH33 4 -1.737 -0.908 1.716
+ 1ACE C 5 -1.589 -0.834 1.859
+ 1ACE O 6 -1.546 -0.746 1.933
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+ 2ALA H 8 -1.561 -1.001 1.753
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+ 2ALA HB1 12 -1.407 -1.191 2.039
+ 2ALA HB2 13 -1.410 -1.201 1.859
+ 2ALA HB3 14 -1.555 -1.188 1.965
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+ 3ALA HB3 24 -0.879 -1.056 2.038
+ 3ALA C 25 -0.995 -0.918 1.831
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+ 5ALA HB2 43 -0.436 -0.623 1.629
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+ 5ALA O 46 -0.453 -0.741 2.038
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+ 6ALA HB1 52 -0.328 -0.424 2.094
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+ 11ALA HB1 102 -1.261 -1.275 1.384
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+ 14NME HH33 132 -0.351 -0.995 1.683
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.150000
132
- 1ACE HH31 1 -0.559 -1.143 2.590 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.542 -1.233 2.531 0.0000 0.0000 0.0000
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- 13ALA C 125 -0.592 -1.111 1.959 0.0000 0.0000 0.0000
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- 14NME N 127 -0.524 -1.074 2.068 0.0000 0.0000 0.0000
- 14NME H 128 -0.509 -1.137 2.146 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.439 -0.957 2.073 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.371 -0.964 1.988 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.379 -0.945 2.164 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.505 -0.872 2.065 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.559 -1.143 2.590
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+ 6ALA HB1 52 -0.681 -0.763 1.740
+ 6ALA HB2 53 -0.791 -0.902 1.717
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+ 14NME HH32 131 -0.379 -0.945 2.164
+ 14NME HH33 132 -0.505 -0.872 2.065
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.200000
132
- 1ACE HH31 1 -0.645 -0.326 2.596 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.672 -0.294 2.495 0.0000 0.0000 0.0000
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+ 1ACE HH31 1 -0.645 -0.326 2.596
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.250000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.300000
132
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- 9ALA HB1 82 -1.607 -0.937 1.928 0.0000 0.0000 0.0000
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- 9ALA HB3 84 -1.536 -0.908 1.765 0.0000 0.0000 0.0000
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- 10ALA HA 90 -1.141 -1.208 1.695 0.0000 0.0000 0.0000
- 10ALA CB 91 -1.240 -1.384 1.754 0.0000 0.0000 0.0000
- 10ALA HB1 92 -1.186 -1.396 1.848 0.0000 0.0000 0.0000
- 10ALA HB2 93 -1.191 -1.452 1.686 0.0000 0.0000 0.0000
- 10ALA HB3 94 -1.339 -1.427 1.770 0.0000 0.0000 0.0000
- 10ALA C 95 -1.286 -1.247 1.543 0.0000 0.0000 0.0000
- 10ALA O 96 -1.394 -1.297 1.514 0.0000 0.0000 0.0000
- 11ALA N 97 -1.195 -1.200 1.458 0.0000 0.0000 0.0000
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- 11ALA CA 99 -1.194 -1.228 1.316 0.0000 0.0000 0.0000
- 11ALA HA 100 -1.223 -1.333 1.306 0.0000 0.0000 0.0000
- 11ALA CB 101 -1.290 -1.135 1.242 0.0000 0.0000 0.0000
- 11ALA HB1 102 -1.392 -1.166 1.263 0.0000 0.0000 0.0000
- 11ALA HB2 103 -1.264 -1.132 1.136 0.0000 0.0000 0.0000
- 11ALA HB3 104 -1.280 -1.032 1.275 0.0000 0.0000 0.0000
- 11ALA C 105 -1.049 -1.215 1.270 0.0000 0.0000 0.0000
- 11ALA O 106 -0.997 -1.318 1.228 0.0000 0.0000 0.0000
- 12ALA N 107 -0.994 -1.093 1.267 0.0000 0.0000 0.0000
- 12ALA H 108 -1.051 -1.026 1.316 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.856 -1.063 1.235 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.833 -1.082 1.130 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.825 -0.915 1.250 0.0000 0.0000 0.0000
- 12ALA HB1 112 -0.818 -0.886 1.354 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.895 -0.846 1.201 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.732 -0.879 1.205 0.0000 0.0000 0.0000
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- 12ALA O 116 -0.652 -1.180 1.278 0.0000 0.0000 0.0000
- 13ALA N 117 -0.791 -1.146 1.454 0.0000 0.0000 0.0000
- 13ALA H 118 -0.879 -1.106 1.484 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.705 -1.188 1.563 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.756 -1.155 1.654 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.709 -1.341 1.567 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.690 -1.383 1.469 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.800 -1.376 1.615 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.628 -1.370 1.635 0.0000 0.0000 0.0000
- 13ALA C 125 -0.572 -1.116 1.551 0.0000 0.0000 0.0000
- 13ALA O 126 -0.563 -0.994 1.561 0.0000 0.0000 0.0000
- 14NME N 127 -0.463 -1.194 1.540 0.0000 0.0000 0.0000
- 14NME H 128 -0.486 -1.291 1.526 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.331 -1.137 1.531 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.296 -1.121 1.429 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.263 -1.215 1.564 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.327 -1.051 1.598 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.224 -0.701 1.570
+ 1ACE CH3 2 -1.211 -0.800 1.526
+ 1ACE HH32 3 -1.288 -0.872 1.553
+ 1ACE HH33 4 -1.210 -0.786 1.418
+ 1ACE C 5 -1.076 -0.857 1.569
+ 1ACE O 6 -1.036 -0.960 1.517
+ 2ALA N 7 -0.996 -0.794 1.656
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+ 2ALA CA 9 -0.855 -0.814 1.681
+ 2ALA HA 10 -0.830 -0.900 1.619
+ 2ALA CB 11 -0.773 -0.695 1.632
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+ 2ALA HB2 13 -0.803 -0.670 1.531
+ 2ALA HB3 14 -0.667 -0.720 1.629
+ 2ALA C 15 -0.839 -0.850 1.827
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+ 3ALA N 17 -0.908 -0.956 1.871
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+ 3ALA CA 19 -0.916 -0.995 2.011
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+ 3ALA HB2 23 -0.799 -1.102 2.147
+ 3ALA HB3 24 -0.700 -0.986 2.046
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+ 4ALA N 27 -0.879 -0.801 2.142
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+ 4ALA HB1 32 -0.787 -0.622 2.407
+ 4ALA HB2 33 -0.702 -0.744 2.314
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+ 5ALA HB2 43 -0.563 -0.397 1.881
+ 5ALA HB3 44 -0.648 -0.546 1.838
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+ 6ALA N 47 -0.886 -0.243 2.035
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+ 11ALA N 97 -1.195 -1.200 1.458
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+ 12ALA HB1 112 -0.818 -0.886 1.354
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+ 13ALA HB3 124 -0.628 -1.370 1.635
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+ 14NME HH31 130 -0.296 -1.121 1.429
+ 14NME HH32 131 -0.263 -1.215 1.564
+ 14NME HH33 132 -0.327 -1.051 1.598
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.350000
132
- 1ACE HH31 1 -0.326 -0.921 2.604 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.404 -0.848 2.581 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.482 -0.848 2.657 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.367 -0.745 2.579 0.0000 0.0000 0.0000
- 1ACE C 5 -0.470 -0.880 2.448 0.0000 0.0000 0.0000
- 1ACE O 6 -0.409 -0.934 2.357 0.0000 0.0000 0.0000
- 2ALA N 7 -0.603 -0.866 2.443 0.0000 0.0000 0.0000
- 2ALA H 8 -0.638 -0.830 2.530 0.0000 0.0000 0.0000
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- 2ALA HA 10 -0.651 -0.951 2.254 0.0000 0.0000 0.0000
- 2ALA CB 11 -0.827 -0.891 2.347 0.0000 0.0000 0.0000
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- 2ALA HB3 14 -0.851 -0.997 2.340 0.0000 0.0000 0.0000
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- 2ALA O 16 -0.668 -0.629 2.307 0.0000 0.0000 0.0000
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- 3ALA C 25 -0.769 -0.559 1.993 0.0000 0.0000 0.0000
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- 12ALA CB 111 -0.649 -0.931 1.402 0.0000 0.0000 0.0000
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- 12ALA HB3 114 -0.679 -0.939 1.298 0.0000 0.0000 0.0000
- 12ALA C 115 -0.700 -1.049 1.621 0.0000 0.0000 0.0000
- 12ALA O 116 -0.692 -0.943 1.682 0.0000 0.0000 0.0000
- 13ALA N 117 -0.722 -1.163 1.688 0.0000 0.0000 0.0000
- 13ALA H 118 -0.725 -1.253 1.641 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.732 -1.169 1.832 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.830 -1.130 1.860 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.735 -1.315 1.875 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.639 -1.364 1.857 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.826 -1.366 1.846 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.742 -1.320 1.984 0.0000 0.0000 0.0000
- 13ALA C 125 -0.631 -1.095 1.919 0.0000 0.0000 0.0000
- 13ALA O 126 -0.671 -1.037 2.019 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.107 1.889 0.0000 0.0000 0.0000
- 14NME H 128 -0.473 -1.155 1.805 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.388 -1.051 1.961 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.300 -1.105 1.927 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.420 -1.061 2.064 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.367 -0.946 1.937 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.326 -0.921 2.604
+ 1ACE CH3 2 -0.404 -0.848 2.581
+ 1ACE HH32 3 -0.482 -0.848 2.657
+ 1ACE HH33 4 -0.367 -0.745 2.579
+ 1ACE C 5 -0.470 -0.880 2.448
+ 1ACE O 6 -0.409 -0.934 2.357
+ 2ALA N 7 -0.603 -0.866 2.443
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+ 2ALA HA 10 -0.651 -0.951 2.254
+ 2ALA CB 11 -0.827 -0.891 2.347
+ 2ALA HB1 12 -0.881 -0.842 2.267
+ 2ALA HB2 13 -0.862 -0.854 2.444
+ 2ALA HB3 14 -0.851 -0.997 2.340
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+ 3ALA N 17 -0.640 -0.740 2.115
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+ 3ALA HB2 23 -0.458 -0.670 1.922
+ 3ALA HB3 24 -0.572 -0.601 1.813
+ 3ALA C 25 -0.769 -0.559 1.993
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+ 4ALA N 27 -0.824 -0.498 2.098
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+ 5ALA HB3 44 -1.115 -0.214 1.700
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+ 6ALA HB3 54 -0.819 -0.652 1.622
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+ 11ALA HB1 102 -1.008 -0.932 1.145
+ 11ALA HB2 103 -0.986 -0.861 1.311
+ 11ALA HB3 104 -1.151 -0.886 1.226
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+ 14NME HH32 131 -0.420 -1.061 2.064
+ 14NME HH33 132 -0.367 -0.946 1.937
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.400000
132
- 1ACE HH31 1 -0.264 -1.191 1.743 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.363 -1.148 1.752 0.0000 0.0000 0.0000
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- 13ALA C 125 -0.383 -0.725 1.603 0.0000 0.0000 0.0000
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- 14NME N 127 -0.285 -0.688 1.519 0.0000 0.0000 0.0000
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- 14NME HH31 130 -0.121 -0.717 1.655 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.163 -0.554 1.623 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.080 -0.648 1.497 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.264 -1.191 1.743
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Made with PLUMED t=0.450000
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.500000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.550000
132
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- 1ACE CH3 2 0.034 -0.916 1.912 0.0000 0.0000 0.0000
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diff --git a/regtest/basic/rt54/helix-pr.gro.reference b/regtest/basic/rt54/helix-pr.gro.reference
new file mode 100644
index 000000000..9202d0113
--- /dev/null
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diff --git a/regtest/basic/rt54/helix-pr.xyz.reference b/regtest/basic/rt54/helix-pr.xyz.reference
new file mode 100644
index 000000000..35368e8bb
--- /dev/null
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diff --git a/regtest/basic/rt54/helix-sub.gro.reference b/regtest/basic/rt54/helix-sub.gro.reference
index ace75e242..1600268fb 100644
--- a/regtest/basic/rt54/helix-sub.gro.reference
+++ b/regtest/basic/rt54/helix-sub.gro.reference
@@ -1,192 +1,192 @@
Made with PLUMED t=0.000000
13
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- 1ACE CH3 2 -0.893 -0.335 2.231 0.0000 0.0000 0.0000
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- 14NME N 127 -0.292 -0.739 1.979 0.0000 0.0000 0.0000
- 14NME H 128 -0.373 -0.682 2.001 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.169 -0.709 2.049 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.187 -0.663 2.146 0.0000 0.0000 0.0000
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- 14NME HH33 132 -0.114 -0.802 2.060 0.0000 0.0000 0.0000
- 0 X 133 -0.529 -0.510 2.140 0.0000 0.0000 0.0000
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+ 14NME HH32 131 -0.115 -0.628 1.999
+ 14NME HH33 132 -0.114 -0.802 2.060
+ 0 X 133 -0.529 -0.510 2.140
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.050000
13
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- 1ACE CH3 2 -0.086 -1.241 1.583 0.0000 0.0000 0.0000
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- 14NME N 127 -0.249 -1.196 1.196 0.0000 0.0000 0.0000
- 14NME H 128 -0.277 -1.213 1.292 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.133 -1.261 1.139 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.121 -1.218 1.040 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.148 -1.369 1.146 0.0000 0.0000 0.0000
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+ 1ACE O 6 -0.296 -1.249 1.476
+ 14NME N 127 -0.249 -1.196 1.196
+ 14NME H 128 -0.277 -1.213 1.292
+ 14NME CH3 129 -0.133 -1.261 1.139
+ 14NME HH31 130 -0.121 -1.218 1.040
+ 14NME HH32 131 -0.148 -1.369 1.146
+ 14NME HH33 132 -0.043 -1.233 1.193
+ 0 X 133 -0.145 -1.245 1.365
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.100000
13
- 1ACE HH31 1 -1.697 -0.728 1.714 0.0000 0.0000 0.0000
- 1ACE CH3 2 -1.714 -0.818 1.773 0.0000 0.0000 0.0000
- 1ACE HH32 3 -1.805 -0.789 1.825 0.0000 0.0000 0.0000
- 1ACE HH33 4 -1.737 -0.908 1.716 0.0000 0.0000 0.0000
- 1ACE C 5 -1.589 -0.834 1.859 0.0000 0.0000 0.0000
- 1ACE O 6 -1.546 -0.746 1.933 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.137 1.632 0.0000 0.0000 0.0000
- 14NME H 128 -0.480 -1.229 1.596 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.405 -1.081 1.724 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.330 -1.159 1.742 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.445 -1.056 1.822 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.351 -0.995 1.683 0.0000 0.0000 0.0000
- 0 X 133 -1.050 -0.957 1.752 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.697 -0.728 1.714
+ 1ACE CH3 2 -1.714 -0.818 1.773
+ 1ACE HH32 3 -1.805 -0.789 1.825
+ 1ACE HH33 4 -1.737 -0.908 1.716
+ 1ACE C 5 -1.589 -0.834 1.859
+ 1ACE O 6 -1.546 -0.746 1.933
+ 14NME N 127 -0.501 -1.137 1.632
+ 14NME H 128 -0.480 -1.229 1.596
+ 14NME CH3 129 -0.405 -1.081 1.724
+ 14NME HH31 130 -0.330 -1.159 1.742
+ 14NME HH32 131 -0.445 -1.056 1.822
+ 14NME HH33 132 -0.351 -0.995 1.683
+ 0 X 133 -1.050 -0.957 1.752
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.150000
13
- 1ACE HH31 1 -0.559 -1.143 2.590 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.542 -1.233 2.531 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.439 -1.267 2.525 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.595 -1.312 2.584 0.0000 0.0000 0.0000
- 1ACE C 5 -0.611 -1.201 2.399 0.0000 0.0000 0.0000
- 1ACE O 6 -0.594 -1.272 2.300 0.0000 0.0000 0.0000
- 14NME N 127 -0.524 -1.074 2.068 0.0000 0.0000 0.0000
- 14NME H 128 -0.509 -1.137 2.146 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.439 -0.957 2.073 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.371 -0.964 1.988 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.379 -0.945 2.164 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.505 -0.872 2.065 0.0000 0.0000 0.0000
- 0 X 133 -0.506 -1.115 2.286 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.559 -1.143 2.590
+ 1ACE CH3 2 -0.542 -1.233 2.531
+ 1ACE HH32 3 -0.439 -1.267 2.525
+ 1ACE HH33 4 -0.595 -1.312 2.584
+ 1ACE C 5 -0.611 -1.201 2.399
+ 1ACE O 6 -0.594 -1.272 2.300
+ 14NME N 127 -0.524 -1.074 2.068
+ 14NME H 128 -0.509 -1.137 2.146
+ 14NME CH3 129 -0.439 -0.957 2.073
+ 14NME HH31 130 -0.371 -0.964 1.988
+ 14NME HH32 131 -0.379 -0.945 2.164
+ 14NME HH33 132 -0.505 -0.872 2.065
+ 0 X 133 -0.506 -1.115 2.286
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.200000
13
- 1ACE HH31 1 -0.645 -0.326 2.596 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.672 -0.294 2.495 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.746 -0.215 2.506 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.579 -0.270 2.443 0.0000 0.0000 0.0000
- 1ACE C 5 -0.739 -0.407 2.419 0.0000 0.0000 0.0000
- 1ACE O 6 -0.781 -0.390 2.305 0.0000 0.0000 0.0000
- 14NME N 127 -1.550 -0.804 1.482 0.0000 0.0000 0.0000
- 14NME H 128 -1.483 -0.728 1.489 0.0000 0.0000 0.0000
- 14NME CH3 129 -1.687 -0.774 1.518 0.0000 0.0000 0.0000
- 14NME HH31 130 -1.741 -0.849 1.576 0.0000 0.0000 0.0000
- 14NME HH32 131 -1.748 -0.786 1.428 0.0000 0.0000 0.0000
- 14NME HH33 132 -1.694 -0.671 1.554 0.0000 0.0000 0.0000
- 0 X 133 -1.172 -0.543 1.984 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.645 -0.326 2.596
+ 1ACE CH3 2 -0.672 -0.294 2.495
+ 1ACE HH32 3 -0.746 -0.215 2.506
+ 1ACE HH33 4 -0.579 -0.270 2.443
+ 1ACE C 5 -0.739 -0.407 2.419
+ 1ACE O 6 -0.781 -0.390 2.305
+ 14NME N 127 -1.550 -0.804 1.482
+ 14NME H 128 -1.483 -0.728 1.489
+ 14NME CH3 129 -1.687 -0.774 1.518
+ 14NME HH31 130 -1.741 -0.849 1.576
+ 14NME HH32 131 -1.748 -0.786 1.428
+ 14NME HH33 132 -1.694 -0.671 1.554
+ 0 X 133 -1.172 -0.543 1.984
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.250000
13
- 1ACE HH31 1 -0.265 -0.942 2.309 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.191 -0.877 2.263 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.091 -0.897 2.303 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.196 -0.896 2.156 0.0000 0.0000 0.0000
- 1ACE C 5 -0.220 -0.729 2.280 0.0000 0.0000 0.0000
- 1ACE O 6 -0.308 -0.688 2.356 0.0000 0.0000 0.0000
- 14NME N 127 -0.042 -0.871 1.844 0.0000 0.0000 0.0000
- 14NME H 128 -0.026 -0.932 1.766 0.0000 0.0000 0.0000
- 14NME CH3 129 0.070 -0.836 1.929 0.0000 0.0000 0.0000
- 14NME HH31 130 0.138 -0.776 1.869 0.0000 0.0000 0.0000
- 14NME HH32 131 0.114 -0.917 1.988 0.0000 0.0000 0.0000
- 14NME HH33 132 0.042 -0.771 2.011 0.0000 0.0000 0.0000
- 0 X 133 -0.081 -0.844 2.090 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.265 -0.942 2.309
+ 1ACE CH3 2 -0.191 -0.877 2.263
+ 1ACE HH32 3 -0.091 -0.897 2.303
+ 1ACE HH33 4 -0.196 -0.896 2.156
+ 1ACE C 5 -0.220 -0.729 2.280
+ 1ACE O 6 -0.308 -0.688 2.356
+ 14NME N 127 -0.042 -0.871 1.844
+ 14NME H 128 -0.026 -0.932 1.766
+ 14NME CH3 129 0.070 -0.836 1.929
+ 14NME HH31 130 0.138 -0.776 1.869
+ 14NME HH32 131 0.114 -0.917 1.988
+ 14NME HH33 132 0.042 -0.771 2.011
+ 0 X 133 -0.081 -0.844 2.090
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.300000
13
- 1ACE HH31 1 -1.224 -0.701 1.570 0.0000 0.0000 0.0000
- 1ACE CH3 2 -1.211 -0.800 1.526 0.0000 0.0000 0.0000
- 1ACE HH32 3 -1.288 -0.872 1.553 0.0000 0.0000 0.0000
- 1ACE HH33 4 -1.210 -0.786 1.418 0.0000 0.0000 0.0000
- 1ACE C 5 -1.076 -0.857 1.569 0.0000 0.0000 0.0000
- 1ACE O 6 -1.036 -0.960 1.517 0.0000 0.0000 0.0000
- 14NME N 127 -0.463 -1.194 1.540 0.0000 0.0000 0.0000
- 14NME H 128 -0.486 -1.291 1.526 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.331 -1.137 1.531 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.296 -1.121 1.429 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.263 -1.215 1.564 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.327 -1.051 1.598 0.0000 0.0000 0.0000
- 0 X 133 -0.768 -0.999 1.528 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.224 -0.701 1.570
+ 1ACE CH3 2 -1.211 -0.800 1.526
+ 1ACE HH32 3 -1.288 -0.872 1.553
+ 1ACE HH33 4 -1.210 -0.786 1.418
+ 1ACE C 5 -1.076 -0.857 1.569
+ 1ACE O 6 -1.036 -0.960 1.517
+ 14NME N 127 -0.463 -1.194 1.540
+ 14NME H 128 -0.486 -1.291 1.526
+ 14NME CH3 129 -0.331 -1.137 1.531
+ 14NME HH31 130 -0.296 -1.121 1.429
+ 14NME HH32 131 -0.263 -1.215 1.564
+ 14NME HH33 132 -0.327 -1.051 1.598
+ 0 X 133 -0.768 -0.999 1.528
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.350000
13
- 1ACE HH31 1 -0.326 -0.921 2.604 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.404 -0.848 2.581 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.482 -0.848 2.657 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.367 -0.745 2.579 0.0000 0.0000 0.0000
- 1ACE C 5 -0.470 -0.880 2.448 0.0000 0.0000 0.0000
- 1ACE O 6 -0.409 -0.934 2.357 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.107 1.889 0.0000 0.0000 0.0000
- 14NME H 128 -0.473 -1.155 1.805 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.388 -1.051 1.961 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.300 -1.105 1.927 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.420 -1.061 2.064 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.367 -0.946 1.937 0.0000 0.0000 0.0000
- 0 X 133 -0.409 -0.967 2.234 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.326 -0.921 2.604
+ 1ACE CH3 2 -0.404 -0.848 2.581
+ 1ACE HH32 3 -0.482 -0.848 2.657
+ 1ACE HH33 4 -0.367 -0.745 2.579
+ 1ACE C 5 -0.470 -0.880 2.448
+ 1ACE O 6 -0.409 -0.934 2.357
+ 14NME N 127 -0.501 -1.107 1.889
+ 14NME H 128 -0.473 -1.155 1.805
+ 14NME CH3 129 -0.388 -1.051 1.961
+ 14NME HH31 130 -0.300 -1.105 1.927
+ 14NME HH32 131 -0.420 -1.061 2.064
+ 14NME HH33 132 -0.367 -0.946 1.937
+ 0 X 133 -0.409 -0.967 2.234
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.400000
13
- 1ACE HH31 1 -0.264 -1.191 1.743 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.363 -1.148 1.752 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.355 -1.057 1.693 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.426 -1.225 1.706 0.0000 0.0000 0.0000
- 1ACE C 5 -0.420 -1.129 1.892 0.0000 0.0000 0.0000
- 1ACE O 6 -0.459 -1.224 1.960 0.0000 0.0000 0.0000
- 14NME N 127 -0.285 -0.688 1.519 0.0000 0.0000 0.0000
- 14NME H 128 -0.298 -0.673 1.420 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.157 -0.652 1.575 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.121 -0.717 1.655 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.163 -0.554 1.623 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.080 -0.648 1.497 0.0000 0.0000 0.0000
- 0 X 133 -0.283 -0.909 1.670 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.264 -1.191 1.743
+ 1ACE CH3 2 -0.363 -1.148 1.752
+ 1ACE HH32 3 -0.355 -1.057 1.693
+ 1ACE HH33 4 -0.426 -1.225 1.706
+ 1ACE C 5 -0.420 -1.129 1.892
+ 1ACE O 6 -0.459 -1.224 1.960
+ 14NME N 127 -0.285 -0.688 1.519
+ 14NME H 128 -0.298 -0.673 1.420
+ 14NME CH3 129 -0.157 -0.652 1.575
+ 14NME HH31 130 -0.121 -0.717 1.655
+ 14NME HH32 131 -0.163 -0.554 1.623
+ 14NME HH33 132 -0.080 -0.648 1.497
+ 0 X 133 -0.283 -0.909 1.670
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.450000
13
- 1ACE HH31 1 -0.627 -0.539 2.184 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.697 -0.622 2.183 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.703 -0.663 2.082 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.667 -0.704 2.248 0.0000 0.0000 0.0000
- 1ACE C 5 -0.839 -0.578 2.218 0.0000 0.0000 0.0000
- 1ACE O 6 -0.873 -0.463 2.192 0.0000 0.0000 0.0000
- 14NME N 127 -1.089 -1.616 1.313 0.0000 0.0000 0.0000
- 14NME H 128 -1.057 -1.534 1.363 0.0000 0.0000 0.0000
- 14NME CH3 129 -1.157 -1.721 1.385 0.0000 0.0000 0.0000
- 14NME HH31 130 -1.195 -1.794 1.313 0.0000 0.0000 0.0000
- 14NME HH32 131 -1.245 -1.672 1.427 0.0000 0.0000 0.0000
- 14NME HH33 132 -1.087 -1.766 1.455 0.0000 0.0000 0.0000
- 0 X 133 -0.936 -1.139 1.780 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.627 -0.539 2.184
+ 1ACE CH3 2 -0.697 -0.622 2.183
+ 1ACE HH32 3 -0.703 -0.663 2.082
+ 1ACE HH33 4 -0.667 -0.704 2.248
+ 1ACE C 5 -0.839 -0.578 2.218
+ 1ACE O 6 -0.873 -0.463 2.192
+ 14NME N 127 -1.089 -1.616 1.313
+ 14NME H 128 -1.057 -1.534 1.363
+ 14NME CH3 129 -1.157 -1.721 1.385
+ 14NME HH31 130 -1.195 -1.794 1.313
+ 14NME HH32 131 -1.245 -1.672 1.427
+ 14NME HH33 132 -1.087 -1.766 1.455
+ 0 X 133 -0.936 -1.139 1.780
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.500000
13
- 1ACE HH31 1 -0.290 -0.494 2.251 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.355 -0.422 2.301 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.313 -0.370 2.388 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.385 -0.347 2.228 0.0000 0.0000 0.0000
- 1ACE C 5 -0.469 -0.506 2.357 0.0000 0.0000 0.0000
- 1ACE O 6 -0.440 -0.613 2.410 0.0000 0.0000 0.0000
- 14NME N 127 -0.829 -1.400 1.408 0.0000 0.0000 0.0000
- 14NME H 128 -0.832 -1.305 1.443 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.834 -1.514 1.497 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.938 -1.534 1.525 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.772 -1.496 1.584 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.806 -1.608 1.448 0.0000 0.0000 0.0000
- 0 X 133 -0.605 -0.967 1.903 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.290 -0.494 2.251
+ 1ACE CH3 2 -0.355 -0.422 2.301
+ 1ACE HH32 3 -0.313 -0.370 2.388
+ 1ACE HH33 4 -0.385 -0.347 2.228
+ 1ACE C 5 -0.469 -0.506 2.357
+ 1ACE O 6 -0.440 -0.613 2.410
+ 14NME N 127 -0.829 -1.400 1.408
+ 14NME H 128 -0.832 -1.305 1.443
+ 14NME CH3 129 -0.834 -1.514 1.497
+ 14NME HH31 130 -0.938 -1.534 1.525
+ 14NME HH32 131 -0.772 -1.496 1.584
+ 14NME HH33 132 -0.806 -1.608 1.448
+ 0 X 133 -0.605 -0.967 1.903
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.550000
13
- 1ACE HH31 1 0.072 -1.016 1.887 0.0000 0.0000 0.0000
- 1ACE CH3 2 0.034 -0.916 1.912 0.0000 0.0000 0.0000
- 1ACE HH32 3 0.047 -0.887 2.016 0.0000 0.0000 0.0000
- 1ACE HH33 4 0.076 -0.831 1.859 0.0000 0.0000 0.0000
- 1ACE C 5 -0.114 -0.927 1.879 0.0000 0.0000 0.0000
- 1ACE O 6 -0.153 -0.971 1.772 0.0000 0.0000 0.0000
- 14NME N 127 -0.141 -0.764 1.514 0.0000 0.0000 0.0000
- 14NME H 128 -0.103 -0.828 1.583 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.078 -0.635 1.493 0.0000 0.0000 0.0000
- 14NME HH31 130 0.019 -0.629 1.542 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.149 -0.567 1.540 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.074 -0.617 1.386 0.0000 0.0000 0.0000
- 0 X 133 -0.047 -0.799 1.699 0.0000 0.0000 0.0000
+ 1ACE HH31 1 0.072 -1.016 1.887
+ 1ACE CH3 2 0.034 -0.916 1.912
+ 1ACE HH32 3 0.047 -0.887 2.016
+ 1ACE HH33 4 0.076 -0.831 1.859
+ 1ACE C 5 -0.114 -0.927 1.879
+ 1ACE O 6 -0.153 -0.971 1.772
+ 14NME N 127 -0.141 -0.764 1.514
+ 14NME H 128 -0.103 -0.828 1.583
+ 14NME CH3 129 -0.078 -0.635 1.493
+ 14NME HH31 130 0.019 -0.629 1.542
+ 14NME HH32 131 -0.149 -0.567 1.540
+ 14NME HH33 132 -0.074 -0.617 1.386
+ 0 X 133 -0.047 -0.799 1.699
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
diff --git a/regtest/basic/rt54/helix.gro.reference b/regtest/basic/rt54/helix.gro.reference
index b08cf48e7..6143d662a 100644
--- a/regtest/basic/rt54/helix.gro.reference
+++ b/regtest/basic/rt54/helix.gro.reference
@@ -1,1620 +1,1620 @@
Made with PLUMED t=0.000000
132
- 1ACE HH31 1 -0.911 -0.240 2.180 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.893 -0.335 2.231 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.950 -0.350 2.322 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.907 -0.417 2.160 0.0000 0.0000 0.0000
- 1ACE C 5 -0.745 -0.330 2.266 0.0000 0.0000 0.0000
- 1ACE O 6 -0.691 -0.221 2.283 0.0000 0.0000 0.0000
- 2ALA N 7 -0.681 -0.448 2.268 0.0000 0.0000 0.0000
- 2ALA H 8 -0.732 -0.530 2.242 0.0000 0.0000 0.0000
- 2ALA CA 9 -0.540 -0.460 2.297 0.0000 0.0000 0.0000
- 2ALA HA 10 -0.488 -0.386 2.235 0.0000 0.0000 0.0000
- 2ALA CB 11 -0.507 -0.437 2.444 0.0000 0.0000 0.0000
- 2ALA HB1 12 -0.401 -0.435 2.467 0.0000 0.0000 0.0000
- 2ALA HB2 13 -0.544 -0.514 2.511 0.0000 0.0000 0.0000
- 2ALA HB3 14 -0.556 -0.343 2.470 0.0000 0.0000 0.0000
- 2ALA C 15 -0.491 -0.595 2.247 0.0000 0.0000 0.0000
- 2ALA O 16 -0.473 -0.613 2.126 0.0000 0.0000 0.0000
- 3ALA N 17 -0.485 -0.697 2.333 0.0000 0.0000 0.0000
- 3ALA H 18 -0.512 -0.679 2.429 0.0000 0.0000 0.0000
- 3ALA CA 19 -0.472 -0.840 2.316 0.0000 0.0000 0.0000
- 3ALA HA 20 -0.377 -0.852 2.264 0.0000 0.0000 0.0000
- 3ALA CB 21 -0.461 -0.909 2.451 0.0000 0.0000 0.0000
- 3ALA HB1 22 -0.376 -0.871 2.508 0.0000 0.0000 0.0000
- 3ALA HB2 23 -0.451 -1.014 2.425 0.0000 0.0000 0.0000
- 3ALA HB3 24 -0.549 -0.913 2.516 0.0000 0.0000 0.0000
- 3ALA C 25 -0.575 -0.906 2.226 0.0000 0.0000 0.0000
- 3ALA O 26 -0.536 -0.975 2.132 0.0000 0.0000 0.0000
- 4ALA N 27 -0.704 -0.887 2.257 0.0000 0.0000 0.0000
- 4ALA H 28 -0.704 -0.806 2.318 0.0000 0.0000 0.0000
- 4ALA CA 29 -0.820 -0.923 2.179 0.0000 0.0000 0.0000
- 4ALA HA 30 -0.787 -0.985 2.095 0.0000 0.0000 0.0000
- 4ALA CB 31 -0.916 -0.996 2.273 0.0000 0.0000 0.0000
- 4ALA HB1 32 -0.863 -1.079 2.319 0.0000 0.0000 0.0000
- 4ALA HB2 33 -1.010 -1.033 2.231 0.0000 0.0000 0.0000
- 4ALA HB3 34 -0.940 -0.926 2.353 0.0000 0.0000 0.0000
- 4ALA C 35 -0.872 -0.791 2.126 0.0000 0.0000 0.0000
- 4ALA O 36 -0.827 -0.685 2.168 0.0000 0.0000 0.0000
- 5ALA N 37 -0.957 -0.790 2.022 0.0000 0.0000 0.0000
- 5ALA H 38 -0.963 -0.882 1.981 0.0000 0.0000 0.0000
- 5ALA CA 39 -0.992 -0.679 1.936 0.0000 0.0000 0.0000
- 5ALA HA 40 -1.014 -0.595 2.001 0.0000 0.0000 0.0000
- 5ALA CB 41 -0.879 -0.640 1.841 0.0000 0.0000 0.0000
- 5ALA HB1 42 -0.853 -0.714 1.765 0.0000 0.0000 0.0000
- 5ALA HB2 43 -0.786 -0.629 1.896 0.0000 0.0000 0.0000
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- 6ALA HB1 52 -1.533 -0.650 1.799 0.0000 0.0000 0.0000
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- 7ALA HB3 64 -1.329 -0.316 1.428 0.0000 0.0000 0.0000
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- 8ALA HB1 72 -1.648 -0.607 0.998 0.0000 0.0000 0.0000
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- 9ALA HB1 82 -1.457 -1.097 1.292 0.0000 0.0000 0.0000
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- 9ALA HB3 84 -1.560 -1.227 1.366 0.0000 0.0000 0.0000
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- 10ALA HB1 92 -1.490 -0.923 1.834 0.0000 0.0000 0.0000
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- 10ALA HB3 94 -1.489 -1.109 1.848 0.0000 0.0000 0.0000
- 10ALA C 95 -1.251 -1.113 1.681 0.0000 0.0000 0.0000
- 10ALA O 96 -1.267 -1.221 1.625 0.0000 0.0000 0.0000
- 11ALA N 97 -1.130 -1.073 1.721 0.0000 0.0000 0.0000
- 11ALA H 98 -1.130 -0.977 1.752 0.0000 0.0000 0.0000
- 11ALA CA 99 -1.003 -1.138 1.699 0.0000 0.0000 0.0000
- 11ALA HA 100 -1.012 -1.247 1.693 0.0000 0.0000 0.0000
- 11ALA CB 101 -0.950 -1.103 1.560 0.0000 0.0000 0.0000
- 11ALA HB1 102 -0.858 -1.159 1.542 0.0000 0.0000 0.0000
- 11ALA HB2 103 -0.938 -0.994 1.557 0.0000 0.0000 0.0000
- 11ALA HB3 104 -1.013 -1.131 1.476 0.0000 0.0000 0.0000
- 11ALA C 105 -0.901 -1.112 1.809 0.0000 0.0000 0.0000
- 11ALA O 106 -0.930 -1.031 1.897 0.0000 0.0000 0.0000
- 12ALA N 107 -0.784 -1.175 1.802 0.0000 0.0000 0.0000
- 12ALA H 108 -0.768 -1.243 1.729 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.663 -1.129 1.868 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.695 -1.097 1.966 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.568 -1.247 1.888 0.0000 0.0000 0.0000
- 12ALA HB1 112 -0.521 -1.271 1.792 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.628 -1.330 1.924 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.488 -1.217 1.955 0.0000 0.0000 0.0000
- 12ALA C 115 -0.601 -1.014 1.790 0.0000 0.0000 0.0000
- 12ALA O 116 -0.638 -0.989 1.675 0.0000 0.0000 0.0000
- 13ALA N 117 -0.509 -0.942 1.854 0.0000 0.0000 0.0000
- 13ALA H 118 -0.508 -0.964 1.953 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.423 -0.841 1.796 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.398 -0.873 1.695 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.497 -0.707 1.786 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.429 -0.630 1.750 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.545 -0.676 1.878 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.578 -0.724 1.715 0.0000 0.0000 0.0000
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- 13ALA O 126 -0.198 -0.896 1.854 0.0000 0.0000 0.0000
- 14NME N 127 -0.292 -0.739 1.979 0.0000 0.0000 0.0000
- 14NME H 128 -0.373 -0.682 2.001 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.169 -0.709 2.049 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.187 -0.663 2.146 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.115 -0.628 1.999 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.114 -0.802 2.060 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.911 -0.240 2.180
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+ 1ACE HH32 3 -0.950 -0.350 2.322
+ 1ACE HH33 4 -0.907 -0.417 2.160
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+ 2ALA N 7 -0.681 -0.448 2.268
+ 2ALA H 8 -0.732 -0.530 2.242
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+ 2ALA HB1 12 -0.401 -0.435 2.467
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+ 3ALA HB1 22 -0.376 -0.871 2.508
+ 3ALA HB2 23 -0.451 -1.014 2.425
+ 3ALA HB3 24 -0.549 -0.913 2.516
+ 3ALA C 25 -0.575 -0.906 2.226
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+ 14NME CH3 129 -0.169 -0.709 2.049
+ 14NME HH31 130 -0.187 -0.663 2.146
+ 14NME HH32 131 -0.115 -0.628 1.999
+ 14NME HH33 132 -0.114 -0.802 2.060
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.050000
132
- 1ACE HH31 1 -0.022 -1.191 1.511 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.086 -1.241 1.583 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.085 -1.347 1.559 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.041 -1.210 1.677 0.0000 0.0000 0.0000
- 1ACE C 5 -0.234 -1.207 1.574 0.0000 0.0000 0.0000
- 1ACE O 6 -0.296 -1.249 1.476 0.0000 0.0000 0.0000
- 2ALA N 7 -0.285 -1.128 1.669 0.0000 0.0000 0.0000
- 2ALA H 8 -0.219 -1.076 1.724 0.0000 0.0000 0.0000
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- 2ALA HA 10 -0.467 -1.054 1.596 0.0000 0.0000 0.0000
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- 2ALA HB3 14 -0.614 -1.180 1.738 0.0000 0.0000 0.0000
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- 2ALA O 16 -0.330 -0.930 1.841 0.0000 0.0000 0.0000
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- 11ALA CB 101 -0.985 -0.884 1.522 0.0000 0.0000 0.0000
- 11ALA HB1 102 -0.933 -0.812 1.585 0.0000 0.0000 0.0000
- 11ALA HB2 103 -1.088 -0.847 1.527 0.0000 0.0000 0.0000
- 11ALA HB3 104 -0.955 -0.878 1.418 0.0000 0.0000 0.0000
- 11ALA C 105 -0.818 -1.079 1.542 0.0000 0.0000 0.0000
- 11ALA O 106 -0.720 -1.010 1.567 0.0000 0.0000 0.0000
- 12ALA N 107 -0.810 -1.192 1.471 0.0000 0.0000 0.0000
- 12ALA H 108 -0.899 -1.232 1.447 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.694 -1.250 1.405 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.616 -1.248 1.481 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.729 -1.394 1.371 0.0000 0.0000 0.0000
- 12ALA HB1 112 -0.756 -1.445 1.464 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.635 -1.447 1.353 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.810 -1.405 1.299 0.0000 0.0000 0.0000
- 12ALA C 115 -0.643 -1.158 1.295 0.0000 0.0000 0.0000
- 12ALA O 116 -0.717 -1.094 1.220 0.0000 0.0000 0.0000
- 13ALA N 117 -0.510 -1.144 1.290 0.0000 0.0000 0.0000
- 13ALA H 118 -0.454 -1.190 1.361 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.445 -1.053 1.199 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.510 -1.024 1.117 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.388 -0.929 1.268 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.291 -0.949 1.314 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.462 -0.882 1.333 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.372 -0.861 1.185 0.0000 0.0000 0.0000
- 13ALA C 125 -0.332 -1.121 1.123 0.0000 0.0000 0.0000
- 13ALA O 126 -0.322 -1.111 1.001 0.0000 0.0000 0.0000
- 14NME N 127 -0.249 -1.196 1.196 0.0000 0.0000 0.0000
- 14NME H 128 -0.277 -1.213 1.292 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.133 -1.261 1.139 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.121 -1.218 1.040 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.148 -1.369 1.146 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.043 -1.233 1.193 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.022 -1.191 1.511
+ 1ACE CH3 2 -0.086 -1.241 1.583
+ 1ACE HH32 3 -0.085 -1.347 1.559
+ 1ACE HH33 4 -0.041 -1.210 1.677
+ 1ACE C 5 -0.234 -1.207 1.574
+ 1ACE O 6 -0.296 -1.249 1.476
+ 2ALA N 7 -0.285 -1.128 1.669
+ 2ALA H 8 -0.219 -1.076 1.724
+ 2ALA CA 9 -0.423 -1.089 1.690
+ 2ALA HA 10 -0.467 -1.054 1.596
+ 2ALA CB 11 -0.508 -1.207 1.738
+ 2ALA HB1 12 -0.474 -1.239 1.837
+ 2ALA HB2 13 -0.488 -1.296 1.679
+ 2ALA HB3 14 -0.614 -1.180 1.738
+ 2ALA C 15 -0.433 -0.975 1.789
+ 2ALA O 16 -0.330 -0.930 1.841
+ 3ALA N 17 -0.553 -0.923 1.818
+ 3ALA H 18 -0.641 -0.957 1.782
+ 3ALA CA 19 -0.579 -0.816 1.911
+ 3ALA HA 20 -0.531 -0.825 2.008
+ 3ALA CB 21 -0.521 -0.692 1.844
+ 3ALA HB1 22 -0.553 -0.687 1.740
+ 3ALA HB2 23 -0.412 -0.690 1.848
+ 3ALA HB3 24 -0.548 -0.603 1.901
+ 3ALA C 25 -0.729 -0.807 1.939
+ 3ALA O 26 -0.790 -0.909 1.910
+ 4ALA N 27 -0.780 -0.703 2.006
+ 4ALA H 28 -0.724 -0.620 2.014
+ 4ALA CA 29 -0.923 -0.687 2.019
+ 4ALA HA 30 -0.969 -0.739 1.935
+ 4ALA CB 31 -0.985 -0.739 2.149
+ 4ALA HB1 32 -0.986 -0.847 2.159
+ 4ALA HB2 33 -1.089 -0.713 2.162
+ 4ALA HB3 34 -0.928 -0.699 2.234
+ 4ALA C 35 -0.960 -0.539 2.015
+ 4ALA O 36 -0.878 -0.450 2.032
+ 5ALA N 37 -1.083 -0.503 1.978
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+ 5ALA CA 39 -1.136 -0.368 1.973
+ 5ALA HA 40 -1.090 -0.303 2.047
+ 5ALA CB 41 -1.093 -0.311 1.838
+ 5ALA HB1 42 -0.985 -0.301 1.834
+ 5ALA HB2 43 -1.117 -0.206 1.827
+ 5ALA HB3 44 -1.131 -0.367 1.752
+ 5ALA C 45 -1.287 -0.355 1.992
+ 5ALA O 46 -1.363 -0.357 1.895
+ 6ALA N 47 -1.330 -0.348 2.118
+ 6ALA H 48 -1.255 -0.352 2.185
+ 6ALA CA 49 -1.466 -0.348 2.167
+ 6ALA HA 50 -1.466 -0.369 2.274
+ 6ALA CB 51 -1.528 -0.209 2.154
+ 6ALA HB1 52 -1.511 -0.171 2.054
+ 6ALA HB2 53 -1.487 -0.142 2.230
+ 6ALA HB3 54 -1.634 -0.212 2.183
+ 6ALA C 55 -1.536 -0.467 2.102
+ 6ALA O 56 -1.511 -0.585 2.124
+ 7ALA N 57 -1.628 -0.437 2.010
+ 7ALA H 58 -1.622 -0.343 1.973
+ 7ALA CA 59 -1.720 -0.525 1.940
+ 7ALA HA 60 -1.786 -0.574 2.010
+ 7ALA CB 61 -1.803 -0.437 1.847
+ 7ALA HB1 62 -1.738 -0.389 1.774
+ 7ALA HB2 63 -1.841 -0.359 1.914
+ 7ALA HB3 64 -1.871 -0.502 1.793
+ 7ALA C 65 -1.648 -0.622 1.848
+ 7ALA O 66 -1.697 -0.734 1.832
+ 8ALA N 67 -1.533 -0.582 1.793
+ 8ALA H 68 -1.501 -0.493 1.826
+ 8ALA CA 69 -1.430 -0.679 1.760
+ 8ALA HA 70 -1.471 -0.765 1.707
+ 8ALA CB 71 -1.332 -0.608 1.667
+ 8ALA HB1 72 -1.287 -0.682 1.602
+ 8ALA HB2 73 -1.257 -0.548 1.719
+ 8ALA HB3 74 -1.390 -0.536 1.609
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+ 8ALA O 76 -1.275 -0.704 1.942
+ 9ALA N 77 -1.452 -0.839 1.946
+ 9ALA H 78 -1.538 -0.859 1.897
+ 9ALA CA 79 -1.419 -0.903 2.072
+ 9ALA HA 80 -1.420 -0.833 2.156
+ 9ALA CB 81 -1.531 -0.994 2.122
+ 9ALA HB1 82 -1.511 -1.010 2.228
+ 9ALA HB2 83 -1.531 -1.091 2.073
+ 9ALA HB3 84 -1.630 -0.955 2.097
+ 9ALA C 85 -1.283 -0.970 2.072
+ 9ALA O 86 -1.228 -0.985 2.181
+ 10ALA N 87 -1.243 -1.021 1.955
+ 10ALA H 88 -1.303 -1.005 1.876
+ 10ALA CA 89 -1.115 -1.079 1.918
+ 10ALA HA 90 -1.031 -1.040 1.975
+ 10ALA CB 91 -1.127 -1.229 1.941
+ 10ALA HB1 92 -1.210 -1.273 1.887
+ 10ALA HB2 93 -1.126 -1.256 2.047
+ 10ALA HB3 94 -1.043 -1.286 1.901
+ 10ALA C 95 -1.100 -1.066 1.767
+ 10ALA O 96 -1.203 -1.084 1.703
+ 11ALA N 97 -0.980 -1.044 1.712
+ 11ALA H 98 -0.897 -1.014 1.760
+ 11ALA CA 99 -0.959 -1.027 1.570
+ 11ALA HA 100 -1.029 -1.091 1.518
+ 11ALA CB 101 -0.985 -0.884 1.522
+ 11ALA HB1 102 -0.933 -0.812 1.585
+ 11ALA HB2 103 -1.088 -0.847 1.527
+ 11ALA HB3 104 -0.955 -0.878 1.418
+ 11ALA C 105 -0.818 -1.079 1.542
+ 11ALA O 106 -0.720 -1.010 1.567
+ 12ALA N 107 -0.810 -1.192 1.471
+ 12ALA H 108 -0.899 -1.232 1.447
+ 12ALA CA 109 -0.694 -1.250 1.405
+ 12ALA HA 110 -0.616 -1.248 1.481
+ 12ALA CB 111 -0.729 -1.394 1.371
+ 12ALA HB1 112 -0.756 -1.445 1.464
+ 12ALA HB2 113 -0.635 -1.447 1.353
+ 12ALA HB3 114 -0.810 -1.405 1.299
+ 12ALA C 115 -0.643 -1.158 1.295
+ 12ALA O 116 -0.717 -1.094 1.220
+ 13ALA N 117 -0.510 -1.144 1.290
+ 13ALA H 118 -0.454 -1.190 1.361
+ 13ALA CA 119 -0.445 -1.053 1.199
+ 13ALA HA 120 -0.510 -1.024 1.117
+ 13ALA CB 121 -0.388 -0.929 1.268
+ 13ALA HB1 122 -0.291 -0.949 1.314
+ 13ALA HB2 123 -0.462 -0.882 1.333
+ 13ALA HB3 124 -0.372 -0.861 1.185
+ 13ALA C 125 -0.332 -1.121 1.123
+ 13ALA O 126 -0.322 -1.111 1.001
+ 14NME N 127 -0.249 -1.196 1.196
+ 14NME H 128 -0.277 -1.213 1.292
+ 14NME CH3 129 -0.133 -1.261 1.139
+ 14NME HH31 130 -0.121 -1.218 1.040
+ 14NME HH32 131 -0.148 -1.369 1.146
+ 14NME HH33 132 -0.043 -1.233 1.193
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.100000
132
- 1ACE HH31 1 -1.697 -0.728 1.714 0.0000 0.0000 0.0000
- 1ACE CH3 2 -1.714 -0.818 1.773 0.0000 0.0000 0.0000
- 1ACE HH32 3 -1.805 -0.789 1.825 0.0000 0.0000 0.0000
- 1ACE HH33 4 -1.737 -0.908 1.716 0.0000 0.0000 0.0000
- 1ACE C 5 -1.589 -0.834 1.859 0.0000 0.0000 0.0000
- 1ACE O 6 -1.546 -0.746 1.933 0.0000 0.0000 0.0000
- 2ALA N 7 -1.531 -0.952 1.836 0.0000 0.0000 0.0000
- 2ALA H 8 -1.561 -1.001 1.753 0.0000 0.0000 0.0000
- 2ALA CA 9 -1.432 -1.004 1.929 0.0000 0.0000 0.0000
- 2ALA HA 10 -1.452 -0.954 2.023 0.0000 0.0000 0.0000
- 2ALA CB 11 -1.453 -1.154 1.948 0.0000 0.0000 0.0000
- 2ALA HB1 12 -1.407 -1.191 2.039 0.0000 0.0000 0.0000
- 2ALA HB2 13 -1.410 -1.201 1.859 0.0000 0.0000 0.0000
- 2ALA HB3 14 -1.555 -1.188 1.965 0.0000 0.0000 0.0000
- 2ALA C 15 -1.294 -0.951 1.891 0.0000 0.0000 0.0000
- 2ALA O 16 -1.280 -0.855 1.817 0.0000 0.0000 0.0000
- 3ALA N 17 -1.192 -1.021 1.941 0.0000 0.0000 0.0000
- 3ALA H 18 -1.201 -1.119 1.963 0.0000 0.0000 0.0000
- 3ALA CA 19 -1.057 -0.971 1.960 0.0000 0.0000 0.0000
- 3ALA HA 20 -1.053 -0.890 2.033 0.0000 0.0000 0.0000
- 3ALA CB 21 -0.982 -1.088 2.022 0.0000 0.0000 0.0000
- 3ALA HB1 22 -0.974 -1.181 1.966 0.0000 0.0000 0.0000
- 3ALA HB2 23 -1.031 -1.118 2.115 0.0000 0.0000 0.0000
- 3ALA HB3 24 -0.879 -1.056 2.038 0.0000 0.0000 0.0000
- 3ALA C 25 -0.995 -0.918 1.831 0.0000 0.0000 0.0000
- 3ALA O 26 -0.983 -0.990 1.732 0.0000 0.0000 0.0000
- 4ALA N 27 -0.950 -0.793 1.847 0.0000 0.0000 0.0000
- 4ALA H 28 -0.967 -0.746 1.935 0.0000 0.0000 0.0000
- 4ALA CA 29 -0.886 -0.719 1.741 0.0000 0.0000 0.0000
- 4ALA HA 30 -0.852 -0.785 1.661 0.0000 0.0000 0.0000
- 4ALA CB 31 -0.994 -0.632 1.677 0.0000 0.0000 0.0000
- 4ALA HB1 32 -1.011 -0.544 1.738 0.0000 0.0000 0.0000
- 4ALA HB2 33 -1.079 -0.697 1.653 0.0000 0.0000 0.0000
- 4ALA HB3 34 -0.963 -0.587 1.582 0.0000 0.0000 0.0000
- 4ALA C 35 -0.759 -0.647 1.785 0.0000 0.0000 0.0000
- 4ALA O 36 -0.766 -0.543 1.851 0.0000 0.0000 0.0000
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- 5ALA CB 41 -0.436 -0.588 1.732 0.0000 0.0000 0.0000
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- 5ALA HB3 44 -0.332 -0.579 1.764 0.0000 0.0000 0.0000
- 5ALA C 45 -0.503 -0.659 1.961 0.0000 0.0000 0.0000
- 5ALA O 46 -0.453 -0.741 2.038 0.0000 0.0000 0.0000
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- 6ALA H 48 -0.586 -0.482 1.931 0.0000 0.0000 0.0000
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- 6ALA HA 50 -0.511 -0.569 2.205 0.0000 0.0000 0.0000
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- 6ALA HB2 53 -0.404 -0.342 2.242 0.0000 0.0000 0.0000
- 6ALA HB3 54 -0.448 -0.297 2.081 0.0000 0.0000 0.0000
- 6ALA C 55 -0.661 -0.426 2.182 0.0000 0.0000 0.0000
- 6ALA O 56 -0.671 -0.377 2.294 0.0000 0.0000 0.0000
- 7ALA N 57 -0.768 -0.431 2.103 0.0000 0.0000 0.0000
- 7ALA H 58 -0.754 -0.484 2.018 0.0000 0.0000 0.0000
- 7ALA CA 59 -0.905 -0.403 2.144 0.0000 0.0000 0.0000
- 7ALA HA 60 -0.904 -0.404 2.253 0.0000 0.0000 0.0000
- 7ALA CB 61 -0.944 -0.264 2.094 0.0000 0.0000 0.0000
- 7ALA HB1 62 -0.870 -0.189 2.124 0.0000 0.0000 0.0000
- 7ALA HB2 63 -1.039 -0.247 2.145 0.0000 0.0000 0.0000
- 7ALA HB3 64 -0.944 -0.267 1.985 0.0000 0.0000 0.0000
- 7ALA C 65 -0.996 -0.513 2.092 0.0000 0.0000 0.0000
- 7ALA O 66 -0.951 -0.625 2.069 0.0000 0.0000 0.0000
- 8ALA N 67 -1.125 -0.490 2.067 0.0000 0.0000 0.0000
- 8ALA H 68 -1.166 -0.398 2.071 0.0000 0.0000 0.0000
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- 8ALA HB1 72 -1.365 -0.719 2.115 0.0000 0.0000 0.0000
- 8ALA HB2 73 -1.349 -0.572 2.206 0.0000 0.0000 0.0000
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- 9ALA HB3 84 -1.228 -0.359 1.676 0.0000 0.0000 0.0000
- 9ALA C 85 -1.431 -0.623 1.575 0.0000 0.0000 0.0000
- 9ALA O 86 -1.532 -0.590 1.514 0.0000 0.0000 0.0000
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- 10ALA H 88 -1.308 -0.771 1.630 0.0000 0.0000 0.0000
- 10ALA CA 89 -1.417 -0.849 1.469 0.0000 0.0000 0.0000
- 10ALA HA 90 -1.517 -0.824 1.436 0.0000 0.0000 0.0000
- 10ALA CB 91 -1.312 -0.840 1.358 0.0000 0.0000 0.0000
- 10ALA HB1 92 -1.210 -0.831 1.396 0.0000 0.0000 0.0000
- 10ALA HB2 93 -1.328 -0.745 1.307 0.0000 0.0000 0.0000
- 10ALA HB3 94 -1.312 -0.928 1.294 0.0000 0.0000 0.0000
- 10ALA C 95 -1.425 -0.986 1.536 0.0000 0.0000 0.0000
- 10ALA O 96 -1.535 -1.029 1.569 0.0000 0.0000 0.0000
- 11ALA N 97 -1.317 -1.064 1.536 0.0000 0.0000 0.0000
- 11ALA H 98 -1.232 -1.016 1.508 0.0000 0.0000 0.0000
- 11ALA CA 99 -1.321 -1.203 1.577 0.0000 0.0000 0.0000
- 11ALA HA 100 -1.398 -1.217 1.653 0.0000 0.0000 0.0000
- 11ALA CB 101 -1.344 -1.289 1.453 0.0000 0.0000 0.0000
- 11ALA HB1 102 -1.261 -1.275 1.384 0.0000 0.0000 0.0000
- 11ALA HB2 103 -1.440 -1.269 1.404 0.0000 0.0000 0.0000
- 11ALA HB3 104 -1.343 -1.396 1.470 0.0000 0.0000 0.0000
- 11ALA C 105 -1.188 -1.238 1.643 0.0000 0.0000 0.0000
- 11ALA O 106 -1.182 -1.247 1.765 0.0000 0.0000 0.0000
- 12ALA N 107 -1.085 -1.285 1.572 0.0000 0.0000 0.0000
- 12ALA H 108 -1.102 -1.284 1.473 0.0000 0.0000 0.0000
- 12ALA CA 109 -0.963 -1.350 1.614 0.0000 0.0000 0.0000
- 12ALA HA 110 -0.942 -1.307 1.712 0.0000 0.0000 0.0000
- 12ALA CB 111 -0.979 -1.500 1.633 0.0000 0.0000 0.0000
- 12ALA HB1 112 -1.079 -1.506 1.676 0.0000 0.0000 0.0000
- 12ALA HB2 113 -0.904 -1.532 1.705 0.0000 0.0000 0.0000
- 12ALA HB3 114 -0.969 -1.553 1.538 0.0000 0.0000 0.0000
- 12ALA C 115 -0.841 -1.312 1.530 0.0000 0.0000 0.0000
- 12ALA O 116 -0.781 -1.391 1.458 0.0000 0.0000 0.0000
- 13ALA N 117 -0.811 -1.183 1.538 0.0000 0.0000 0.0000
- 13ALA H 118 -0.861 -1.116 1.595 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.689 -1.136 1.476 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.633 -1.218 1.429 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.704 -1.034 1.364 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.611 -1.006 1.316 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.757 -0.947 1.402 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.759 -1.090 1.288 0.0000 0.0000 0.0000
- 13ALA C 125 -0.608 -1.070 1.586 0.0000 0.0000 0.0000
- 13ALA O 126 -0.634 -0.959 1.630 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.137 1.632 0.0000 0.0000 0.0000
- 14NME H 128 -0.480 -1.229 1.596 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.405 -1.081 1.724 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.330 -1.159 1.742 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.445 -1.056 1.822 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.351 -0.995 1.683 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.697 -0.728 1.714
+ 1ACE CH3 2 -1.714 -0.818 1.773
+ 1ACE HH32 3 -1.805 -0.789 1.825
+ 1ACE HH33 4 -1.737 -0.908 1.716
+ 1ACE C 5 -1.589 -0.834 1.859
+ 1ACE O 6 -1.546 -0.746 1.933
+ 2ALA N 7 -1.531 -0.952 1.836
+ 2ALA H 8 -1.561 -1.001 1.753
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+ 2ALA CB 11 -1.453 -1.154 1.948
+ 2ALA HB1 12 -1.407 -1.191 2.039
+ 2ALA HB2 13 -1.410 -1.201 1.859
+ 2ALA HB3 14 -1.555 -1.188 1.965
+ 2ALA C 15 -1.294 -0.951 1.891
+ 2ALA O 16 -1.280 -0.855 1.817
+ 3ALA N 17 -1.192 -1.021 1.941
+ 3ALA H 18 -1.201 -1.119 1.963
+ 3ALA CA 19 -1.057 -0.971 1.960
+ 3ALA HA 20 -1.053 -0.890 2.033
+ 3ALA CB 21 -0.982 -1.088 2.022
+ 3ALA HB1 22 -0.974 -1.181 1.966
+ 3ALA HB2 23 -1.031 -1.118 2.115
+ 3ALA HB3 24 -0.879 -1.056 2.038
+ 3ALA C 25 -0.995 -0.918 1.831
+ 3ALA O 26 -0.983 -0.990 1.732
+ 4ALA N 27 -0.950 -0.793 1.847
+ 4ALA H 28 -0.967 -0.746 1.935
+ 4ALA CA 29 -0.886 -0.719 1.741
+ 4ALA HA 30 -0.852 -0.785 1.661
+ 4ALA CB 31 -0.994 -0.632 1.677
+ 4ALA HB1 32 -1.011 -0.544 1.738
+ 4ALA HB2 33 -1.079 -0.697 1.653
+ 4ALA HB3 34 -0.963 -0.587 1.582
+ 4ALA C 35 -0.759 -0.647 1.785
+ 4ALA O 36 -0.766 -0.543 1.851
+ 5ALA N 37 -0.645 -0.711 1.760
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+ 5ALA HA 40 -0.467 -0.792 1.804
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+ 14NME HH33 132 -0.351 -0.995 1.683
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.150000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.200000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.250000
132
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- 14NME CH3 129 0.070 -0.836 1.929 0.0000 0.0000 0.0000
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- 14NME HH32 131 0.114 -0.917 1.988 0.0000 0.0000 0.0000
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+ 1ACE HH31 1 -0.265 -0.942 2.309
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+ 14NME HH33 132 0.042 -0.771 2.011
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.300000
132
- 1ACE HH31 1 -1.224 -0.701 1.570 0.0000 0.0000 0.0000
- 1ACE CH3 2 -1.211 -0.800 1.526 0.0000 0.0000 0.0000
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- 12ALA HB3 114 -0.732 -0.879 1.205 0.0000 0.0000 0.0000
- 12ALA C 115 -0.756 -1.136 1.325 0.0000 0.0000 0.0000
- 12ALA O 116 -0.652 -1.180 1.278 0.0000 0.0000 0.0000
- 13ALA N 117 -0.791 -1.146 1.454 0.0000 0.0000 0.0000
- 13ALA H 118 -0.879 -1.106 1.484 0.0000 0.0000 0.0000
- 13ALA CA 119 -0.705 -1.188 1.563 0.0000 0.0000 0.0000
- 13ALA HA 120 -0.756 -1.155 1.654 0.0000 0.0000 0.0000
- 13ALA CB 121 -0.709 -1.341 1.567 0.0000 0.0000 0.0000
- 13ALA HB1 122 -0.690 -1.383 1.469 0.0000 0.0000 0.0000
- 13ALA HB2 123 -0.800 -1.376 1.615 0.0000 0.0000 0.0000
- 13ALA HB3 124 -0.628 -1.370 1.635 0.0000 0.0000 0.0000
- 13ALA C 125 -0.572 -1.116 1.551 0.0000 0.0000 0.0000
- 13ALA O 126 -0.563 -0.994 1.561 0.0000 0.0000 0.0000
- 14NME N 127 -0.463 -1.194 1.540 0.0000 0.0000 0.0000
- 14NME H 128 -0.486 -1.291 1.526 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.331 -1.137 1.531 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.296 -1.121 1.429 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.263 -1.215 1.564 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.327 -1.051 1.598 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -1.224 -0.701 1.570
+ 1ACE CH3 2 -1.211 -0.800 1.526
+ 1ACE HH32 3 -1.288 -0.872 1.553
+ 1ACE HH33 4 -1.210 -0.786 1.418
+ 1ACE C 5 -1.076 -0.857 1.569
+ 1ACE O 6 -1.036 -0.960 1.517
+ 2ALA N 7 -0.996 -0.794 1.656
+ 2ALA H 8 -1.048 -0.715 1.692
+ 2ALA CA 9 -0.855 -0.814 1.681
+ 2ALA HA 10 -0.830 -0.900 1.619
+ 2ALA CB 11 -0.773 -0.695 1.632
+ 2ALA HB1 12 -0.801 -0.612 1.697
+ 2ALA HB2 13 -0.803 -0.670 1.531
+ 2ALA HB3 14 -0.667 -0.720 1.629
+ 2ALA C 15 -0.839 -0.850 1.827
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+ 3ALA N 17 -0.908 -0.956 1.871
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+ 3ALA CA 19 -0.916 -0.995 2.011
+ 3ALA HA 20 -0.993 -1.072 2.017
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+ 3ALA HB1 22 -0.747 -1.140 1.986
+ 3ALA HB2 23 -0.799 -1.102 2.147
+ 3ALA HB3 24 -0.700 -0.986 2.046
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+ 3ALA O 26 -1.074 -0.915 2.173
+ 4ALA N 27 -0.879 -0.801 2.142
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+ 4ALA HA 30 -0.996 -0.685 2.278
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+ 4ALA HB1 32 -0.787 -0.622 2.407
+ 4ALA HB2 33 -0.702 -0.744 2.314
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+ 5ALA HA 40 -0.658 -0.397 2.100
+ 5ALA CB 41 -0.617 -0.483 1.921
+ 5ALA HB1 42 -0.545 -0.538 1.981
+ 5ALA HB2 43 -0.563 -0.397 1.881
+ 5ALA HB3 44 -0.648 -0.546 1.838
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+ 5ALA O 46 -0.829 -0.316 1.835
+ 6ALA N 47 -0.886 -0.243 2.035
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+ 6ALA HA 50 -1.021 -0.097 2.090
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+ 6ALA HB1 52 -0.921 -0.097 1.807
+ 6ALA HB2 53 -0.864 0.008 1.942
+ 6ALA HB3 54 -1.037 0.018 1.878
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+ 7ALA HA 60 -1.304 -0.366 1.824
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+ 7ALA HB2 63 -1.130 -0.334 1.627
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+ 8ALA N 67 -1.297 -0.568 1.992
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+ 9ALA HB2 83 -1.574 -1.071 1.826
+ 9ALA HB3 84 -1.536 -0.908 1.765
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+ 10ALA N 87 -1.334 -1.164 1.766
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+ 11ALA N 97 -1.195 -1.200 1.458
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+ 11ALA CB 101 -1.290 -1.135 1.242
+ 11ALA HB1 102 -1.392 -1.166 1.263
+ 11ALA HB2 103 -1.264 -1.132 1.136
+ 11ALA HB3 104 -1.280 -1.032 1.275
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+ 11ALA O 106 -0.997 -1.318 1.228
+ 12ALA N 107 -0.994 -1.093 1.267
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+ 12ALA HA 110 -0.833 -1.082 1.130
+ 12ALA CB 111 -0.825 -0.915 1.250
+ 12ALA HB1 112 -0.818 -0.886 1.354
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+ 13ALA CB 121 -0.709 -1.341 1.567
+ 13ALA HB1 122 -0.690 -1.383 1.469
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+ 14NME HH31 130 -0.296 -1.121 1.429
+ 14NME HH32 131 -0.263 -1.215 1.564
+ 14NME HH33 132 -0.327 -1.051 1.598
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.350000
132
- 1ACE HH31 1 -0.326 -0.921 2.604 0.0000 0.0000 0.0000
- 1ACE CH3 2 -0.404 -0.848 2.581 0.0000 0.0000 0.0000
- 1ACE HH32 3 -0.482 -0.848 2.657 0.0000 0.0000 0.0000
- 1ACE HH33 4 -0.367 -0.745 2.579 0.0000 0.0000 0.0000
- 1ACE C 5 -0.470 -0.880 2.448 0.0000 0.0000 0.0000
- 1ACE O 6 -0.409 -0.934 2.357 0.0000 0.0000 0.0000
- 2ALA N 7 -0.603 -0.866 2.443 0.0000 0.0000 0.0000
- 2ALA H 8 -0.638 -0.830 2.530 0.0000 0.0000 0.0000
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- 2ALA HA 10 -0.651 -0.951 2.254 0.0000 0.0000 0.0000
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- 12ALA HB3 114 -0.679 -0.939 1.298 0.0000 0.0000 0.0000
- 12ALA C 115 -0.700 -1.049 1.621 0.0000 0.0000 0.0000
- 12ALA O 116 -0.692 -0.943 1.682 0.0000 0.0000 0.0000
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- 13ALA HB3 124 -0.742 -1.320 1.984 0.0000 0.0000 0.0000
- 13ALA C 125 -0.631 -1.095 1.919 0.0000 0.0000 0.0000
- 13ALA O 126 -0.671 -1.037 2.019 0.0000 0.0000 0.0000
- 14NME N 127 -0.501 -1.107 1.889 0.0000 0.0000 0.0000
- 14NME H 128 -0.473 -1.155 1.805 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.388 -1.051 1.961 0.0000 0.0000 0.0000
- 14NME HH31 130 -0.300 -1.105 1.927 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.420 -1.061 2.064 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.367 -0.946 1.937 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.326 -0.921 2.604
+ 1ACE CH3 2 -0.404 -0.848 2.581
+ 1ACE HH32 3 -0.482 -0.848 2.657
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.400000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.450000
132
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100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.500000
132
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- 1ACE CH3 2 -0.355 -0.422 2.301 0.0000 0.0000 0.0000
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- 10ALA HB2 93 -1.133 -1.376 1.830 0.0000 0.0000 0.0000
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- 12ALA HB3 114 -1.187 -0.853 1.109 0.0000 0.0000 0.0000
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- 12ALA O 116 -1.029 -1.196 0.996 0.0000 0.0000 0.0000
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- 13ALA HB3 124 -0.686 -1.121 1.129 0.0000 0.0000 0.0000
- 13ALA C 125 -0.844 -1.407 1.275 0.0000 0.0000 0.0000
- 13ALA O 126 -0.860 -1.513 1.217 0.0000 0.0000 0.0000
- 14NME N 127 -0.829 -1.400 1.408 0.0000 0.0000 0.0000
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- 14NME CH3 129 -0.834 -1.514 1.497 0.0000 0.0000 0.0000
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- 14NME HH32 131 -0.772 -1.496 1.584 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.806 -1.608 1.448 0.0000 0.0000 0.0000
+ 1ACE HH31 1 -0.290 -0.494 2.251
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+ 1ACE HH33 4 -0.385 -0.347 2.228
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+ 3ALA N 17 -0.932 -0.437 2.484
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+ 14NME HH33 132 -0.806 -1.608 1.448
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Made with PLUMED t=0.550000
132
- 1ACE HH31 1 0.072 -1.016 1.887 0.0000 0.0000 0.0000
- 1ACE CH3 2 0.034 -0.916 1.912 0.0000 0.0000 0.0000
- 1ACE HH32 3 0.047 -0.887 2.016 0.0000 0.0000 0.0000
- 1ACE HH33 4 0.076 -0.831 1.859 0.0000 0.0000 0.0000
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- 13ALA C 125 -0.235 -0.809 1.430 0.0000 0.0000 0.0000
- 13ALA O 126 -0.277 -0.744 1.335 0.0000 0.0000 0.0000
- 14NME N 127 -0.141 -0.764 1.514 0.0000 0.0000 0.0000
- 14NME H 128 -0.103 -0.828 1.583 0.0000 0.0000 0.0000
- 14NME CH3 129 -0.078 -0.635 1.493 0.0000 0.0000 0.0000
- 14NME HH31 130 0.019 -0.629 1.542 0.0000 0.0000 0.0000
- 14NME HH32 131 -0.149 -0.567 1.540 0.0000 0.0000 0.0000
- 14NME HH33 132 -0.074 -0.617 1.386 0.0000 0.0000 0.0000
+ 1ACE HH31 1 0.072 -1.016 1.887
+ 1ACE CH3 2 0.034 -0.916 1.912
+ 1ACE HH32 3 0.047 -0.887 2.016
+ 1ACE HH33 4 0.076 -0.831 1.859
+ 1ACE C 5 -0.114 -0.927 1.879
+ 1ACE O 6 -0.153 -0.971 1.772
+ 2ALA N 7 -0.207 -0.887 1.966
+ 2ALA H 8 -0.174 -0.848 2.054
+ 2ALA CA 9 -0.351 -0.899 1.962
+ 2ALA HA 10 -0.386 -0.927 1.862
+ 2ALA CB 11 -0.404 -0.998 2.065
+ 2ALA HB1 12 -0.513 -0.997 2.071
+ 2ALA HB2 13 -0.369 -0.963 2.162
+ 2ALA HB3 14 -0.383 -1.102 2.041
+ 2ALA C 15 -0.415 -0.763 1.989
+ 2ALA O 16 -0.426 -0.721 2.104
+ 3ALA N 17 -0.457 -0.692 1.884
+ 3ALA H 18 -0.441 -0.729 1.791
+ 3ALA CA 19 -0.533 -0.571 1.902
+ 3ALA HA 20 -0.500 -0.510 1.986
+ 3ALA CB 21 -0.523 -0.472 1.786
+ 3ALA HB1 22 -0.419 -0.451 1.763
+ 3ALA HB2 23 -0.578 -0.381 1.811
+ 3ALA HB3 24 -0.562 -0.527 1.700
+ 3ALA C 25 -0.679 -0.610 1.923
+ 3ALA O 26 -0.738 -0.682 1.843
+ 4ALA N 27 -0.739 -0.563 2.033
+ 4ALA H 28 -0.689 -0.521 2.110
+ 4ALA CA 29 -0.876 -0.594 2.068
+ 4ALA HA 30 -0.869 -0.702 2.075
+ 4ALA CB 31 -0.904 -0.534 2.205
+ 4ALA HB1 32 -0.894 -0.425 2.200
+ 4ALA HB2 33 -0.846 -0.575 2.288
+ 4ALA HB3 34 -1.011 -0.545 2.225
+ 4ALA C 35 -0.981 -0.556 1.964
+ 4ALA O 36 -0.972 -0.449 1.905
+ 5ALA N 37 -1.079 -0.644 1.941
+ 5ALA H 38 -1.079 -0.725 2.002
+ 5ALA CA 39 -1.186 -0.610 1.850
+ 5ALA HA 40 -1.191 -0.502 1.835
+ 5ALA CB 41 -1.156 -0.666 1.712
+ 5ALA HB1 42 -1.137 -0.773 1.712
+ 5ALA HB2 43 -1.076 -0.604 1.671
+ 5ALA HB3 44 -1.242 -0.650 1.647
+ 5ALA C 45 -1.320 -0.655 1.906
+ 5ALA O 46 -1.425 -0.600 1.872
+ 6ALA N 47 -1.327 -0.762 1.986
+ 6ALA H 48 -1.235 -0.803 1.999
+ 6ALA CA 49 -1.437 -0.819 2.061
+ 6ALA HA 50 -1.394 -0.918 2.075
+ 6ALA CB 51 -1.461 -0.751 2.195
+ 6ALA HB1 52 -1.559 -0.785 2.229
+ 6ALA HB2 53 -1.479 -0.645 2.179
+ 6ALA HB3 54 -1.380 -0.785 2.260
+ 6ALA C 55 -1.568 -0.833 1.985
+ 6ALA O 56 -1.607 -0.944 1.948
+ 7ALA N 57 -1.639 -0.722 1.964
+ 7ALA H 58 -1.578 -0.647 1.995
+ 7ALA CA 59 -1.749 -0.701 1.872
+ 7ALA HA 60 -1.832 -0.753 1.921
+ 7ALA CB 61 -1.783 -0.553 1.866
+ 7ALA HB1 62 -1.694 -0.489 1.865
+ 7ALA HB2 63 -1.848 -0.523 1.948
+ 7ALA HB3 64 -1.839 -0.521 1.778
+ 7ALA C 65 -1.729 -0.762 1.734
+ 7ALA O 66 -1.806 -0.843 1.684
+ 8ALA N 67 -1.617 -0.729 1.669
+ 8ALA H 68 -1.546 -0.681 1.722
+ 8ALA CA 69 -1.596 -0.760 1.528
+ 8ALA HA 70 -1.688 -0.790 1.479
+ 8ALA CB 71 -1.548 -0.635 1.455
+ 8ALA HB1 72 -1.619 -0.554 1.470
+ 8ALA HB2 73 -1.541 -0.657 1.349
+ 8ALA HB3 74 -1.448 -0.620 1.496
+ 8ALA C 75 -1.510 -0.884 1.515
+ 8ALA O 76 -1.406 -0.888 1.449
+ 9ALA N 77 -1.556 -0.985 1.590
+ 9ALA H 78 -1.649 -0.973 1.626
+ 9ALA CA 79 -1.480 -1.090 1.654
+ 9ALA HA 80 -1.551 -1.132 1.726
+ 9ALA CB 81 -1.453 -1.209 1.562
+ 9ALA HB1 82 -1.418 -1.169 1.468
+ 9ALA HB2 83 -1.544 -1.267 1.548
+ 9ALA HB3 84 -1.369 -1.265 1.604
+ 9ALA C 85 -1.362 -1.042 1.738
+ 9ALA O 86 -1.331 -0.924 1.749
+ 10ALA N 87 -1.300 -1.134 1.812
+ 10ALA H 88 -1.321 -1.232 1.801
+ 10ALA CA 89 -1.224 -1.112 1.933
+ 10ALA HA 90 -1.294 -1.080 2.011
+ 10ALA CB 91 -1.161 -1.244 1.978
+ 10ALA HB1 92 -1.095 -1.282 1.901
+ 10ALA HB2 93 -1.238 -1.317 2.004
+ 10ALA HB3 94 -1.102 -1.228 2.068
+ 10ALA C 95 -1.110 -1.013 1.918
+ 10ALA O 96 -1.106 -0.915 1.992
+ 11ALA N 97 -1.012 -1.036 1.830
+ 11ALA H 98 -1.020 -1.126 1.786
+ 11ALA CA 99 -0.893 -0.955 1.821
+ 11ALA HA 100 -0.924 -0.851 1.829
+ 11ALA CB 101 -0.796 -0.988 1.933
+ 11ALA HB1 102 -0.840 -0.953 2.026
+ 11ALA HB2 103 -0.699 -0.938 1.931
+ 11ALA HB3 104 -0.788 -1.097 1.934
+ 11ALA C 105 -0.826 -0.977 1.686
+ 11ALA O 106 -0.857 -1.075 1.619
+ 12ALA N 107 -0.737 -0.882 1.654
+ 12ALA H 108 -0.731 -0.797 1.708
+ 12ALA CA 109 -0.668 -0.882 1.526
+ 12ALA HA 110 -0.688 -0.975 1.472
+ 12ALA CB 111 -0.714 -0.770 1.434
+ 12ALA HB1 112 -0.820 -0.778 1.408
+ 12ALA HB2 113 -0.661 -0.775 1.339
+ 12ALA HB3 114 -0.704 -0.680 1.495
+ 12ALA C 115 -0.518 -0.881 1.550
+ 12ALA O 116 -0.467 -0.820 1.644
+ 13ALA N 117 -0.438 -0.946 1.465
+ 13ALA H 118 -0.481 -0.984 1.382
+ 13ALA CA 119 -0.293 -0.945 1.465
+ 13ALA HA 120 -0.266 -0.984 1.563
+ 13ALA CB 121 -0.244 -1.047 1.362
+ 13ALA HB1 122 -0.294 -1.019 1.270
+ 13ALA HB2 123 -0.270 -1.149 1.389
+ 13ALA HB3 124 -0.135 -1.043 1.354
+ 13ALA C 125 -0.235 -0.809 1.430
+ 13ALA O 126 -0.277 -0.744 1.335
+ 14NME N 127 -0.141 -0.764 1.514
+ 14NME H 128 -0.103 -0.828 1.583
+ 14NME CH3 129 -0.078 -0.635 1.493
+ 14NME HH31 130 0.019 -0.629 1.542
+ 14NME HH32 131 -0.149 -0.567 1.540
+ 14NME HH33 132 -0.074 -0.617 1.386
100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
diff --git a/regtest/basic/rt54/plumed.dat b/regtest/basic/rt54/plumed.dat
index 84814922c..9e23de5b2 100644
--- a/regtest/basic/rt54/plumed.dat
+++ b/regtest/basic/rt54/plumed.dat
@@ -18,6 +18,10 @@ DUMPATOMS FILE=helix.ttt TYPE=gro
DUMPATOMS FILE=helix-nm.gro ATOMS=1-132 UNITS=nm
DUMPATOMS FILE=helix-nm.xyz ATOMS=1-132 UNITS=nm
+# this is to test precision
+DUMPATOMS FILE=helix-pr.gro ATOMS=1-132 PRECISION=12
+DUMPATOMS FILE=helix-pr.xyz ATOMS=1-132 PRECISION=12
+
# dump only a subset, plus a fictitious atom (without molinfo data)
c: COM ATOMS=1-6,127-132
DUMPATOMS FILE=helix-sub.xyz ATOMS=1-6,127-132,c
diff --git a/src/generic/DumpAtoms.cpp b/src/generic/DumpAtoms.cpp
index 48bb7a0b2..318cd6266 100644
--- a/src/generic/DumpAtoms.cpp
+++ b/src/generic/DumpAtoms.cpp
@@ -94,6 +94,9 @@ class DumpAtoms:
std::vector<unsigned> residueNumbers;
std::vector<std::string> residueNames;
std::string type;
+ std::string fmt_gro_pos;
+ std::string fmt_gro_box;
+ std::string fmt_xyz;
public:
DumpAtoms(const ActionOptions&);
~DumpAtoms();
@@ -113,6 +116,7 @@ void DumpAtoms::registerKeywords( Keywords& keys ){
keys.add("atoms", "ATOMS", "the atom indices whose positions you would like to print out");
keys.add("compulsory", "FILE", "file on which to output coordinates. .gro extension is automatically detected");
keys.add("compulsory", "UNITS","PLUMED","the units in which to print out the coordinates. PLUMED means internal PLUMED units");
+ keys.add("optional", "PRECISION","The number of digits in trajectory file");
keys.add("optional", "TYPE","file type, either xyz or gro, can override an automatically detected file extension");
}
@@ -141,6 +145,24 @@ DumpAtoms::DumpAtoms(const ActionOptions&ao):
type=ntype;
}
+ fmt_gro_pos="%8.3f";
+ fmt_gro_box="%12.7f";
+ fmt_xyz="%f";
+
+ string precision;
+ parse("PRECISION",precision);
+ if(precision.length()>0){
+ int p;
+ Tools::convert(precision,p);
+ log<<" with precision "<<p<<"\n";
+ string a,b;
+ Tools::convert(p+5,a);
+ Tools::convert(p,b);
+ fmt_gro_pos="%"+a+"."+b+"f";
+ fmt_gro_box=fmt_gro_pos;
+ fmt_xyz=fmt_gro_box;
+ }
+
parseAtomList("ATOMS",atoms);
std::string unitname; parse("UNITS",unitname);
@@ -175,9 +197,9 @@ void DumpAtoms::update(){
of.printf("%d\n",getNumberOfAtoms());
const Tensor & t(getPbc().getBox());
if(getPbc().isOrthorombic()){
- of.printf(" %f %f %f\n",lenunit*t(0,0),lenunit*t(1,1),lenunit*t(2,2));
+ of.printf((" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+"\n").c_str(),lenunit*t(0,0),lenunit*t(1,1),lenunit*t(2,2));
}else{
- of.printf(" %f %f %f %f %f %f %f %f %f\n",
+ of.printf((" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+"\n").c_str(),
lenunit*t(0,0),lenunit*t(0,1),lenunit*t(0,2),
lenunit*t(1,0),lenunit*t(1,1),lenunit*t(1,2),
lenunit*t(2,0),lenunit*t(2,1),lenunit*t(2,2)
@@ -187,7 +209,7 @@ void DumpAtoms::update(){
const char* defname="X";
const char* name=defname;
if(names.size()>0) if(names[i].length()>0) name=names[i].c_str();
- of.printf("%s %f %f %f\n",name,lenunit*getPosition(i)(0),lenunit*getPosition(i)(1),lenunit*getPosition(i)(2));
+ of.printf(("%s "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz+"\n").c_str(),name,lenunit*getPosition(i)(0),lenunit*getPosition(i)(1),lenunit*getPosition(i)(2));
}
} else if(type=="gro"){
const Tensor & t(getPbc().getBox());
@@ -201,10 +223,11 @@ void DumpAtoms::update(){
if(residueNumbers.size()>0) residueNumber=residueNumbers[i];
std::string resname="";
if(residueNames.size()>0) resname=residueNames[i];
- of.printf("%5u%-5s%5s%5d%8.3f%8.3f%8.3f%8.4f%8.4f%8.4f\n",residueNumber,resname.c_str(),name,getAbsoluteIndex(i).serial(),
- lenunit*getPosition(i)(0),lenunit*getPosition(i)(1),lenunit*getPosition(i)(2),0.0,0.0,0.0);
+ of.printf(("%5u%-5s%5s%5d"+fmt_gro_pos+fmt_gro_pos+fmt_gro_pos+"\n").c_str(),
+ residueNumber,resname.c_str(),name,getAbsoluteIndex(i).serial(),
+ lenunit*getPosition(i)(0),lenunit*getPosition(i)(1),lenunit*getPosition(i)(2));
}
- of.printf("%12.7f %12.7f %12.7f %12.7f %12.7f %12.7f %12.7f %12.7f %12.7f\n",
+ of.printf((fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+" "+fmt_gro_box+"\n").c_str(),
lenunit*t(0,0),lenunit*t(1,1),lenunit*t(2,2),
lenunit*t(0,1),lenunit*t(0,2),lenunit*t(1,0),
lenunit*t(1,2),lenunit*t(2,0),lenunit*t(2,1));
--
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