diff --git a/regtest/rt54/Makefile b/regtest/rt54/Makefile new file mode 100644 index 0000000000000000000000000000000000000000..275c4b5047f2509524b2668bed0bf653cf31e703 --- /dev/null +++ b/regtest/rt54/Makefile @@ -0,0 +1 @@ +include ../scripts/test.make diff --git a/regtest/rt54/ala12_trajectory.xyz b/regtest/rt54/ala12_trajectory.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ddf508adda823167b0ab6b2a0e0bdd87cdbf3fa4 --- /dev/null +++ b/regtest/rt54/ala12_trajectory.xyz @@ -0,0 +1,1608 @@ +132 + 100. 100. 100. +HH31 -0.9105 -0.2402 2.1804 +CH3 -0.893 -0.3352 2.2308 +HH32 -0.9504 -0.3501 2.3223 +HH33 -0.9067 -0.4173 2.1604 +C -0.745 -0.3303 2.2659 +O -0.6909 -0.2213 2.2834 +N -0.6812 -0.4475 2.2683 +H -0.7324 -0.5304 2.2418 +CA -0.5397 -0.4597 2.2969 +HA -0.4882 -0.386 2.2353 +CB -0.5075 -0.4366 2.4443 +HB1 -0.401 -0.4351 2.4674 +HB2 -0.5438 -0.5144 2.5114 +HB3 -0.5561 -0.3425 2.4701 +C -0.4909 -0.5948 2.2466 +O -0.4728 -0.6129 2.1264 +N -0.4848 -0.6965 2.3328 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-0.6355 1.4931 +HH31 0.0191 -0.6293 1.5417 +HH32 -0.1488 -0.5672 1.5404 +HH33 -0.0738 -0.6169 1.3857 diff --git a/regtest/rt54/config b/regtest/rt54/config new file mode 100644 index 0000000000000000000000000000000000000000..e0d48b3332a7c58e97e05219fde60eb8f4dfc0de --- /dev/null +++ b/regtest/rt54/config @@ -0,0 +1,2 @@ +type=driver +arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz ala12_trajectory.xyz" diff --git a/regtest/rt54/helix-nm.gro.reference b/regtest/rt54/helix-nm.gro.reference new file mode 100644 index 0000000000000000000000000000000000000000..b08cf48e72c5773f8431b24dbcd3b8983e124263 --- /dev/null +++ b/regtest/rt54/helix-nm.gro.reference @@ -0,0 +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 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0.0000 + 2ALA H 8 -0.174 -0.848 2.054 0.0000 0.0000 0.0000 + 2ALA CA 9 -0.351 -0.899 1.962 0.0000 0.0000 0.0000 + 2ALA HA 10 -0.386 -0.927 1.862 0.0000 0.0000 0.0000 + 2ALA CB 11 -0.404 -0.998 2.065 0.0000 0.0000 0.0000 + 2ALA HB1 12 -0.513 -0.997 2.071 0.0000 0.0000 0.0000 + 2ALA HB2 13 -0.369 -0.963 2.162 0.0000 0.0000 0.0000 + 2ALA HB3 14 -0.383 -1.102 2.041 0.0000 0.0000 0.0000 + 2ALA C 15 -0.415 -0.763 1.989 0.0000 0.0000 0.0000 + 2ALA O 16 -0.426 -0.721 2.104 0.0000 0.0000 0.0000 + 3ALA N 17 -0.457 -0.692 1.884 0.0000 0.0000 0.0000 + 3ALA H 18 -0.441 -0.729 1.791 0.0000 0.0000 0.0000 + 3ALA CA 19 -0.533 -0.571 1.902 0.0000 0.0000 0.0000 + 3ALA HA 20 -0.500 -0.510 1.986 0.0000 0.0000 0.0000 + 3ALA CB 21 -0.523 -0.472 1.786 0.0000 0.0000 0.0000 + 3ALA HB1 22 -0.419 -0.451 1.763 0.0000 0.0000 0.0000 + 3ALA HB2 23 -0.578 -0.381 1.811 0.0000 0.0000 0.0000 + 3ALA HB3 24 -0.562 -0.527 1.700 0.0000 0.0000 0.0000 + 3ALA C 25 -0.679 -0.610 1.923 0.0000 0.0000 0.0000 + 3ALA O 26 -0.738 -0.682 1.843 0.0000 0.0000 0.0000 + 4ALA N 27 -0.739 -0.563 2.033 0.0000 0.0000 0.0000 + 4ALA H 28 -0.689 -0.521 2.110 0.0000 0.0000 0.0000 + 4ALA CA 29 -0.876 -0.594 2.068 0.0000 0.0000 0.0000 + 4ALA HA 30 -0.869 -0.702 2.075 0.0000 0.0000 0.0000 + 4ALA CB 31 -0.904 -0.534 2.205 0.0000 0.0000 0.0000 + 4ALA HB1 32 -0.894 -0.425 2.200 0.0000 0.0000 0.0000 + 4ALA HB2 33 -0.846 -0.575 2.288 0.0000 0.0000 0.0000 + 4ALA HB3 34 -1.011 -0.545 2.225 0.0000 0.0000 0.0000 + 4ALA C 35 -0.981 -0.556 1.964 0.0000 0.0000 0.0000 + 4ALA O 36 -0.972 -0.449 1.905 0.0000 0.0000 0.0000 + 5ALA N 37 -1.079 -0.644 1.941 0.0000 0.0000 0.0000 + 5ALA H 38 -1.079 -0.725 2.002 0.0000 0.0000 0.0000 + 5ALA CA 39 -1.186 -0.610 1.850 0.0000 0.0000 0.0000 + 5ALA HA 40 -1.191 -0.502 1.835 0.0000 0.0000 0.0000 + 5ALA CB 41 -1.156 -0.666 1.712 0.0000 0.0000 0.0000 + 5ALA HB1 42 -1.137 -0.773 1.712 0.0000 0.0000 0.0000 + 5ALA HB2 43 -1.076 -0.604 1.671 0.0000 0.0000 0.0000 + 5ALA HB3 44 -1.242 -0.650 1.647 0.0000 0.0000 0.0000 + 5ALA C 45 -1.320 -0.655 1.906 0.0000 0.0000 0.0000 + 5ALA O 46 -1.425 -0.600 1.872 0.0000 0.0000 0.0000 + 6ALA N 47 -1.327 -0.762 1.986 0.0000 0.0000 0.0000 + 6ALA H 48 -1.235 -0.803 1.999 0.0000 0.0000 0.0000 + 6ALA CA 49 -1.437 -0.819 2.061 0.0000 0.0000 0.0000 + 6ALA HA 50 -1.394 -0.918 2.075 0.0000 0.0000 0.0000 + 6ALA CB 51 -1.461 -0.751 2.195 0.0000 0.0000 0.0000 + 6ALA HB1 52 -1.559 -0.785 2.229 0.0000 0.0000 0.0000 + 6ALA HB2 53 -1.479 -0.645 2.179 0.0000 0.0000 0.0000 + 6ALA HB3 54 -1.380 -0.785 2.260 0.0000 0.0000 0.0000 + 6ALA C 55 -1.568 -0.833 1.985 0.0000 0.0000 0.0000 + 6ALA O 56 -1.607 -0.944 1.948 0.0000 0.0000 0.0000 + 7ALA N 57 -1.639 -0.722 1.964 0.0000 0.0000 0.0000 + 7ALA H 58 -1.578 -0.647 1.995 0.0000 0.0000 0.0000 + 7ALA CA 59 -1.749 -0.701 1.872 0.0000 0.0000 0.0000 + 7ALA HA 60 -1.832 -0.753 1.921 0.0000 0.0000 0.0000 + 7ALA CB 61 -1.783 -0.553 1.866 0.0000 0.0000 0.0000 + 7ALA HB1 62 -1.694 -0.489 1.865 0.0000 0.0000 0.0000 + 7ALA HB2 63 -1.848 -0.523 1.948 0.0000 0.0000 0.0000 + 7ALA HB3 64 -1.839 -0.521 1.778 0.0000 0.0000 0.0000 + 7ALA C 65 -1.729 -0.762 1.734 0.0000 0.0000 0.0000 + 7ALA O 66 -1.806 -0.843 1.684 0.0000 0.0000 0.0000 + 8ALA N 67 -1.617 -0.729 1.669 0.0000 0.0000 0.0000 + 8ALA H 68 -1.546 -0.681 1.722 0.0000 0.0000 0.0000 + 8ALA CA 69 -1.596 -0.760 1.528 0.0000 0.0000 0.0000 + 8ALA HA 70 -1.688 -0.790 1.479 0.0000 0.0000 0.0000 + 8ALA CB 71 -1.548 -0.635 1.455 0.0000 0.0000 0.0000 + 8ALA HB1 72 -1.619 -0.554 1.470 0.0000 0.0000 0.0000 + 8ALA HB2 73 -1.541 -0.657 1.349 0.0000 0.0000 0.0000 + 8ALA HB3 74 -1.448 -0.620 1.496 0.0000 0.0000 0.0000 + 8ALA C 75 -1.510 -0.884 1.515 0.0000 0.0000 0.0000 + 8ALA O 76 -1.406 -0.888 1.449 0.0000 0.0000 0.0000 + 9ALA N 77 -1.556 -0.985 1.590 0.0000 0.0000 0.0000 + 9ALA H 78 -1.649 -0.973 1.626 0.0000 0.0000 0.0000 + 9ALA CA 79 -1.480 -1.090 1.654 0.0000 0.0000 0.0000 + 9ALA HA 80 -1.551 -1.132 1.726 0.0000 0.0000 0.0000 + 9ALA CB 81 -1.453 -1.209 1.562 0.0000 0.0000 0.0000 + 9ALA HB1 82 -1.418 -1.169 1.468 0.0000 0.0000 0.0000 + 9ALA HB2 83 -1.544 -1.267 1.548 0.0000 0.0000 0.0000 + 9ALA HB3 84 -1.369 -1.265 1.604 0.0000 0.0000 0.0000 + 9ALA C 85 -1.362 -1.042 1.738 0.0000 0.0000 0.0000 + 9ALA O 86 -1.331 -0.924 1.749 0.0000 0.0000 0.0000 + 10ALA N 87 -1.300 -1.134 1.812 0.0000 0.0000 0.0000 + 10ALA H 88 -1.321 -1.232 1.801 0.0000 0.0000 0.0000 + 10ALA CA 89 -1.224 -1.112 1.933 0.0000 0.0000 0.0000 + 10ALA HA 90 -1.294 -1.080 2.011 0.0000 0.0000 0.0000 + 10ALA CB 91 -1.161 -1.244 1.978 0.0000 0.0000 0.0000 + 10ALA HB1 92 -1.095 -1.282 1.901 0.0000 0.0000 0.0000 + 10ALA HB2 93 -1.238 -1.317 2.004 0.0000 0.0000 0.0000 + 10ALA HB3 94 -1.102 -1.228 2.068 0.0000 0.0000 0.0000 + 10ALA C 95 -1.110 -1.013 1.918 0.0000 0.0000 0.0000 + 10ALA O 96 -1.106 -0.915 1.992 0.0000 0.0000 0.0000 + 11ALA N 97 -1.012 -1.036 1.830 0.0000 0.0000 0.0000 + 11ALA H 98 -1.020 -1.126 1.786 0.0000 0.0000 0.0000 + 11ALA CA 99 -0.893 -0.955 1.821 0.0000 0.0000 0.0000 + 11ALA HA 100 -0.924 -0.851 1.829 0.0000 0.0000 0.0000 + 11ALA CB 101 -0.796 -0.988 1.933 0.0000 0.0000 0.0000 + 11ALA HB1 102 -0.840 -0.953 2.026 0.0000 0.0000 0.0000 + 11ALA HB2 103 -0.699 -0.938 1.931 0.0000 0.0000 0.0000 + 11ALA HB3 104 -0.788 -1.097 1.934 0.0000 0.0000 0.0000 + 11ALA C 105 -0.826 -0.977 1.686 0.0000 0.0000 0.0000 + 11ALA O 106 -0.857 -1.075 1.619 0.0000 0.0000 0.0000 + 12ALA N 107 -0.737 -0.882 1.654 0.0000 0.0000 0.0000 + 12ALA H 108 -0.731 -0.797 1.708 0.0000 0.0000 0.0000 + 12ALA CA 109 -0.668 -0.882 1.526 0.0000 0.0000 0.0000 + 12ALA HA 110 -0.688 -0.975 1.472 0.0000 0.0000 0.0000 + 12ALA CB 111 -0.714 -0.770 1.434 0.0000 0.0000 0.0000 + 12ALA HB1 112 -0.820 -0.778 1.408 0.0000 0.0000 0.0000 + 12ALA HB2 113 -0.661 -0.775 1.339 0.0000 0.0000 0.0000 + 12ALA HB3 114 -0.704 -0.680 1.495 0.0000 0.0000 0.0000 + 12ALA C 115 -0.518 -0.881 1.550 0.0000 0.0000 0.0000 + 12ALA O 116 -0.467 -0.820 1.644 0.0000 0.0000 0.0000 + 13ALA N 117 -0.438 -0.946 1.465 0.0000 0.0000 0.0000 + 13ALA H 118 -0.481 -0.984 1.382 0.0000 0.0000 0.0000 + 13ALA CA 119 -0.293 -0.945 1.465 0.0000 0.0000 0.0000 + 13ALA HA 120 -0.266 -0.984 1.563 0.0000 0.0000 0.0000 + 13ALA CB 121 -0.244 -1.047 1.362 0.0000 0.0000 0.0000 + 13ALA HB1 122 -0.294 -1.019 1.270 0.0000 0.0000 0.0000 + 13ALA HB2 123 -0.270 -1.149 1.389 0.0000 0.0000 0.0000 + 13ALA HB3 124 -0.135 -1.043 1.354 0.0000 0.0000 0.0000 + 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 + 100.0000000 100.0000000 100.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 diff --git a/regtest/rt54/helix.pdb b/regtest/rt54/helix.pdb new file mode 100644 index 0000000000000000000000000000000000000000..179f70a008a07477ef32f240be113712e470e668 --- /dev/null +++ b/regtest/rt54/helix.pdb @@ -0,0 +1,133 @@ +ATOM 1 HH31 ACE 1 -9.105 -2.402 21.804 0.00 0.00 +ATOM 2 CH3 ACE 1 -8.930 -3.352 22.308 0.00 0.00 +ATOM 3 HH32 ACE 1 -9.504 -3.501 23.223 0.00 0.00 +ATOM 4 HH33 ACE 1 -9.067 -4.173 21.604 0.00 0.00 +ATOM 5 C ACE 1 -7.450 -3.303 22.659 0.00 0.00 +ATOM 6 O ACE 1 -6.909 -2.213 22.834 0.00 0.00 +ATOM 7 N ALA 2 -6.812 -4.475 22.683 0.00 0.00 +ATOM 8 H ALA 2 -7.324 -5.304 22.418 0.00 0.00 +ATOM 9 CA ALA 2 -5.397 -4.597 22.969 1.00 1.00 +ATOM 10 HA ALA 2 -4.882 -3.860 22.353 0.00 0.00 +ATOM 11 CB ALA 2 -5.075 -4.366 24.443 0.00 0.00 +ATOM 12 HB1 ALA 2 -4.010 -4.351 24.674 0.00 0.00 +ATOM 13 HB2 ALA 2 -5.438 -5.144 25.114 0.00 0.00 +ATOM 14 HB3 ALA 2 -5.561 -3.425 24.701 0.00 0.00 +ATOM 15 C ALA 2 -4.909 -5.948 22.466 0.00 0.00 +ATOM 16 O ALA 2 -4.728 -6.129 21.264 0.00 0.00 +ATOM 17 N ALA 3 -4.848 -6.965 23.328 0.00 0.00 +ATOM 18 H ALA 3 -5.121 -6.790 24.285 0.00 0.00 +ATOM 19 CA ALA 3 -4.722 -8.399 23.159 1.00 1.00 +ATOM 20 HA ALA 3 -3.768 -8.522 22.645 0.00 0.00 +ATOM 21 CB ALA 3 -4.609 -9.090 24.515 0.00 0.00 +ATOM 22 HB1 ALA 3 -3.760 -8.709 25.082 0.00 0.00 +ATOM 23 HB2 ALA 3 -4.510 -10.142 24.246 0.00 0.00 +ATOM 24 HB3 ALA 3 -5.489 -9.125 25.158 0.00 0.00 +ATOM 25 C ALA 3 -5.753 -9.060 22.256 0.00 0.00 +ATOM 26 O ALA 3 -5.359 -9.754 21.321 0.00 0.00 +ATOM 27 N ALA 4 -7.036 -8.865 22.568 0.00 0.00 +ATOM 28 H ALA 4 -7.040 -8.063 23.182 0.00 0.00 +ATOM 29 CA ALA 4 -8.201 -9.234 21.789 1.00 1.00 +ATOM 30 HA ALA 4 -7.869 -9.845 20.949 0.00 0.00 +ATOM 31 CB ALA 4 -9.165 -9.957 22.726 0.00 0.00 +ATOM 32 HB1 ALA 4 -8.633 -10.787 23.190 0.00 0.00 +ATOM 33 HB2 ALA 4 -10.099 -10.329 22.305 0.00 0.00 +ATOM 34 HB3 ALA 4 -9.400 -9.257 23.527 0.00 0.00 +ATOM 35 C ALA 4 -8.724 -7.907 21.258 0.00 0.00 +ATOM 36 O ALA 4 -8.269 -6.846 21.676 0.00 0.00 +ATOM 37 N ALA 5 -9.566 -7.899 20.221 0.00 0.00 +ATOM 38 H ALA 5 -9.630 -8.819 19.810 0.00 0.00 +ATOM 39 CA ALA 5 -9.923 -6.793 19.356 1.00 1.00 +ATOM 40 HA ALA 5 -10.138 -5.948 20.009 0.00 0.00 +ATOM 41 CB ALA 5 -8.791 -6.404 18.409 0.00 0.00 +ATOM 42 HB1 ALA 5 -8.531 -7.143 17.651 0.00 0.00 +ATOM 43 HB2 ALA 5 -7.859 -6.290 18.963 0.00 0.00 +ATOM 44 HB3 ALA 5 -8.983 -5.483 17.859 0.00 0.00 +ATOM 45 C ALA 5 -11.178 -7.047 18.532 0.00 0.00 +ATOM 46 O ALA 5 -11.516 -8.217 18.366 0.00 0.00 +ATOM 47 N ALA 6 -11.927 -6.054 18.049 0.00 0.00 +ATOM 48 H ALA 6 -11.603 -5.097 18.052 0.00 0.00 +ATOM 49 CA ALA 6 -13.240 -6.259 17.469 1.00 1.00 +ATOM 50 HA ALA 6 -13.121 -7.160 16.866 0.00 0.00 +ATOM 51 CB ALA 6 -14.367 -6.396 18.489 0.00 0.00 +ATOM 52 HB1 ALA 6 -15.329 -6.504 17.990 0.00 0.00 +ATOM 53 HB2 ALA 6 -14.356 -5.552 19.178 0.00 0.00 +ATOM 54 HB3 ALA 6 -14.135 -7.227 19.155 0.00 0.00 +ATOM 55 C ALA 6 -13.632 -5.087 16.582 0.00 0.00 +ATOM 56 O ALA 6 -13.364 -3.936 16.918 0.00 0.00 +ATOM 57 N ALA 7 -14.207 -5.433 15.428 0.00 0.00 +ATOM 58 H ALA 7 -14.289 -6.440 15.399 0.00 0.00 +ATOM 59 CA ALA 7 -14.898 -4.580 14.482 1.00 1.00 +ATOM 60 HA ALA 7 -15.364 -3.792 15.074 0.00 0.00 +ATOM 61 CB ALA 7 -13.891 -3.800 13.642 0.00 0.00 +ATOM 62 HB1 ALA 7 -14.478 -3.098 13.049 0.00 0.00 +ATOM 63 HB2 ALA 7 -13.232 -4.434 13.048 0.00 0.00 +ATOM 64 HB3 ALA 7 -13.289 -3.155 14.282 0.00 0.00 +ATOM 65 C ALA 7 -15.946 -5.170 13.549 0.00 0.00 +ATOM 66 O ALA 7 -17.154 -5.054 13.744 0.00 0.00 +ATOM 67 N ALA 8 -15.477 -6.023 12.635 0.00 0.00 +ATOM 68 H ALA 8 -14.472 -6.108 12.571 0.00 0.00 +ATOM 69 CA ALA 8 -16.137 -7.083 11.902 1.00 1.00 +ATOM 70 HA ALA 8 -17.209 -7.030 12.095 0.00 0.00 +ATOM 71 CB ALA 8 -15.913 -6.901 10.403 0.00 0.00 +ATOM 72 HB1 ALA 8 -16.476 -6.072 9.975 0.00 0.00 +ATOM 73 HB2 ALA 8 -16.105 -7.811 9.835 0.00 0.00 +ATOM 74 HB3 ALA 8 -14.837 -6.728 10.420 0.00 0.00 +ATOM 75 C ALA 8 -15.549 -8.405 12.374 0.00 0.00 +ATOM 76 O ALA 8 -14.368 -8.711 12.226 0.00 0.00 +ATOM 77 N ALA 9 -16.457 -9.114 13.049 0.00 0.00 +ATOM 78 H ALA 9 -17.362 -8.674 13.143 0.00 0.00 +ATOM 79 CA ALA 9 -16.134 -10.157 14.001 1.00 1.00 +ATOM 80 HA ALA 9 -17.002 -10.541 14.537 0.00 0.00 +ATOM 81 CB ALA 9 -15.583 -11.305 13.160 0.00 0.00 +ATOM 82 HB1 ALA 9 -14.572 -10.975 12.918 0.00 0.00 +ATOM 83 HB2 ALA 9 -16.217 -11.496 12.294 0.00 0.00 +ATOM 84 HB3 ALA 9 -15.599 -12.271 13.664 0.00 0.00 +ATOM 85 C ALA 9 -15.269 -9.591 15.119 0.00 0.00 +ATOM 86 O ALA 9 -15.214 -8.375 15.293 0.00 0.00 +ATOM 87 N ALA 10 -14.681 -10.478 15.924 0.00 0.00 +ATOM 88 H ALA 10 -14.907 -11.462 15.897 0.00 0.00 +ATOM 89 CA ALA 10 -13.672 -10.148 16.910 1.00 1.00 +ATOM 90 HA ALA 10 -13.288 -9.136 16.780 0.00 0.00 +ATOM 91 CB ALA 10 -14.348 -10.169 18.278 0.00 0.00 +ATOM 92 HB1 ALA 10 -14.897 -9.229 18.335 0.00 0.00 +ATOM 93 HB2 ALA 10 -13.581 -10.251 19.048 0.00 0.00 +ATOM 94 HB3 ALA 10 -14.889 -11.094 18.478 0.00 0.00 +ATOM 95 C ALA 10 -12.514 -11.131 16.810 0.00 0.00 +ATOM 96 O ALA 10 -12.670 -12.212 16.247 0.00 0.00 +ATOM 97 N ALA 11 -11.304 -10.734 17.209 0.00 0.00 +ATOM 98 H ALA 11 -11.300 -9.774 17.523 0.00 0.00 +ATOM 99 CA ALA 11 -10.028 -11.384 16.987 1.00 1.00 +ATOM 100 HA ALA 11 -10.121 -12.468 16.930 0.00 0.00 +ATOM 101 CB ALA 11 -9.496 -11.025 15.603 0.00 0.00 +ATOM 102 HB1 ALA 11 -8.583 -11.593 15.421 0.00 0.00 +ATOM 103 HB2 ALA 11 -9.380 -9.942 15.574 0.00 0.00 +ATOM 104 HB3 ALA 11 -10.131 -11.309 14.763 0.00 0.00 +ATOM 105 C ALA 11 -9.012 -11.121 18.089 0.00 0.00 +ATOM 106 O ALA 11 -9.298 -10.314 18.971 0.00 0.00 +ATOM 107 N ALA 12 -7.836 -11.750 18.022 0.00 0.00 +ATOM 108 H ALA 12 -7.676 -12.430 17.292 0.00 0.00 +ATOM 109 CA ALA 12 -6.626 -11.294 18.676 1.00 1.00 +ATOM 110 HA ALA 12 -6.953 -10.965 19.663 0.00 0.00 +ATOM 111 CB ALA 12 -5.678 -12.473 18.875 0.00 0.00 +ATOM 112 HB1 ALA 12 -5.215 -12.710 17.917 0.00 0.00 +ATOM 113 HB2 ALA 12 -6.285 -13.303 19.237 0.00 0.00 +ATOM 114 HB3 ALA 12 -4.881 -12.167 19.553 0.00 0.00 +ATOM 115 C ALA 12 -6.012 -10.138 17.899 0.00 0.00 +ATOM 116 O ALA 12 -6.378 -9.893 16.752 0.00 0.00 +ATOM 117 N ALA 13 -5.091 -9.417 18.543 0.00 0.00 +ATOM 118 H ALA 13 -5.077 -9.637 19.529 0.00 0.00 +ATOM 119 CA ALA 13 -4.233 -8.407 17.956 1.00 1.00 +ATOM 120 HA ALA 13 -3.980 -8.732 16.947 0.00 0.00 +ATOM 121 CB ALA 13 -4.967 -7.073 17.857 0.00 0.00 +ATOM 122 HB1 ALA 13 -4.295 -6.295 17.497 0.00 0.00 +ATOM 123 HB2 ALA 13 -5.447 -6.756 18.783 0.00 0.00 +ATOM 124 HB3 ALA 13 -5.784 -7.235 17.154 0.00 0.00 +ATOM 125 C ALA 13 -2.955 -8.248 18.767 0.00 0.00 +ATOM 126 O ALA 13 -1.984 -8.964 18.535 0.00 0.00 +ATOM 127 N NME 14 -2.923 -7.389 19.788 0.00 0.00 +ATOM 128 H NME 14 -3.729 -6.821 20.007 0.00 0.00 +ATOM 129 CH3 NME 14 -1.690 -7.089 20.487 0.00 0.00 +ATOM 130 HH31 NME 14 -1.873 -6.629 21.459 0.00 0.00 +ATOM 131 HH32 NME 14 -1.152 -6.284 19.986 0.00 0.00 +ATOM 132 HH33 NME 14 -1.135 -8.020 20.602 0.00 0.00 +END diff --git a/regtest/rt54/helix.reference b/regtest/rt54/helix.reference new file mode 100644 index 0000000000000000000000000000000000000000..a0863587c7c04c0e9697f6cabed4b191672499a5 --- 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14.340000 +HB1 -8.199000 -7.781000 14.078000 +HB2 -6.608000 -7.749000 13.392000 +HB3 -7.044000 -6.799000 14.945000 +C -5.176000 -8.814000 15.504000 +O -4.670000 -8.196000 16.438000 +N -4.376000 -9.463000 14.654000 +H -4.807000 -9.842000 13.822000 +CA -2.927000 -9.450000 14.648000 +HA -2.656000 -9.836000 15.631000 +CB -2.435000 -10.469000 13.624000 +HB1 -2.937000 -10.187000 12.698000 +HB2 -2.697000 -11.494000 13.885000 +HB3 -1.350000 -10.426000 13.535000 +C -2.347000 -8.086000 14.304000 +O -2.774000 -7.438000 13.351000 +N -1.407000 -7.645000 15.143000 +H -1.028000 -8.276000 15.834000 +CH3 -0.782000 -6.355000 14.931000 +HH31 0.191000 -6.293000 15.417000 +HH32 -1.488000 -5.672000 15.404000 +HH33 -0.738000 -6.169000 13.857000 diff --git a/regtest/rt54/plumed.dat b/regtest/rt54/plumed.dat new file mode 100644 index 0000000000000000000000000000000000000000..84814922ce5ed222946c12a772544ec3d5da2ded --- /dev/null +++ b/regtest/rt54/plumed.dat @@ -0,0 +1,26 @@ +MOLINFO STRUCTURE=helix.pdb + +# this change the interal plumed units to A +# in this regtest, it will only affect output of xyz files +# (which are by default in plumed units) +UNITS LENGTH=A + +# full dump +DUMPATOMS FILE=helix.gro ATOMS=1-132 +DUMPATOMS FILE=helix.xyz ATOMS=1-132 +# check that default fmt (unrecognized extension) is xyz +DUMPATOMS FILE=helix ATOMS=1-132 +DUMPATOMS FILE=helix.xy ATOMS=1-132 +# enforce a different format: +DUMPATOMS FILE=helix.ttt TYPE=gro + +# this is to test units (notice that .gro files are always in nm, even when not specified): +DUMPATOMS FILE=helix-nm.gro ATOMS=1-132 UNITS=nm +DUMPATOMS FILE=helix-nm.xyz ATOMS=1-132 UNITS=nm + +# 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 +DUMPATOMS FILE=helix-sub.gro ATOMS=1-6,127-132,c + +