Skip to content

Instantly share code, notes, and snippets.

@0ut0fcontrol
Last active February 22, 2020 13:28
Show Gist options
  • Save 0ut0fcontrol/9a887c1e6c6734452994bc8015c44c06 to your computer and use it in GitHub Desktop.
Save 0ut0fcontrol/9a887c1e6c6734452994bc8015c44c06 to your computer and use it in GitHub Desktop.
show how to rotation molecules (jupyter notebook + nglview + mdtraj + rotation matrix)
MODEL 1
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 65 2 2 12
ATOM 1 C01 FRG A 43 5.084 3.510 1.252 1.00 0.00 C
ATOM 2 1H01 FRG A 43 5.193 2.605 1.831 1.00 0.00 H
ATOM 3 C02 FRG A 43 6.084 3.888 0.377 1.00 0.00 C
ATOM 4 1H02 FRG A 43 6.980 3.294 0.273 1.00 0.00 H
ATOM 5 C03 FRG A 43 5.903 5.006 -0.405 1.00 0.00 C
ATOM 6 1H03 FRG A 43 6.684 5.293 -1.095 1.00 0.00 H
ATOM 7 C04 FRG A 43 4.799 5.797 -0.291 1.00 0.00 C
ATOM 8 1H04 FRG A 43 4.688 6.684 -0.898 1.00 0.00 H
ATOM 9 C05 FRG A 43 3.806 5.427 0.587 1.00 0.00 C
ATOM 10 1H05 FRG A 43 2.917 6.034 0.673 1.00 0.00 H
ATOM 11 C06 FRG A 43 3.948 4.286 1.388 1.00 0.00 C
ATOM 12 1H06 FRG A 43 3.160 4.010 2.074 1.00 0.00 H
ATOM 13 C01 FRG Z 46 2.398 -0.000 -0.000 1.00 0.00 C
ATOM 14 1H01 FRG Z 46 3.339 -0.529 0.042 1.00 0.00 H
ATOM 15 C02 FRG Z 46 1.212 -0.677 -0.005 1.00 0.00 C
ATOM 16 1H02 FRG Z 46 1.190 -1.756 0.004 1.00 0.00 H
ATOM 17 C03 FRG Z 46 0.000 0.000 0.000 1.00 0.00 C
ATOM 18 1H03 FRG Z 46 -0.921 -0.563 0.028 1.00 0.00 H
ATOM 19 C04 FRG Z 46 -0.045 1.371 -0.016 1.00 0.00 C
ATOM 20 1H04 FRG Z 46 -0.999 1.876 -0.002 1.00 0.00 H
ATOM 21 C05 FRG Z 46 1.137 2.079 -0.000 1.00 0.00 C
ATOM 22 1H05 FRG Z 46 1.129 3.161 -0.000 1.00 0.00 H
ATOM 23 C06 FRG Z 46 2.345 1.385 0.002 1.00 0.00 C
ATOM 24 1H06 FRG Z 46 3.262 1.954 -0.017 1.00 0.00 H
ENDMDL
MODEL 20
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 65 2 2 12
ATOM 1 C01 FRG A 22 0.716 -2.784 -3.677 1.00 0.00 C
ATOM 2 1H01 FRG A 22 -0.258 -2.482 -3.323 1.00 0.00 H
ATOM 3 C02 FRG A 22 1.761 -3.074 -2.809 1.00 0.00 C
ATOM 4 1H02 FRG A 22 1.606 -2.997 -1.744 1.00 0.00 H
ATOM 5 C03 FRG A 22 3.003 -3.480 -3.263 1.00 0.00 C
ATOM 6 1H03 FRG A 22 3.791 -3.706 -2.557 1.00 0.00 H
ATOM 7 C04 FRG A 22 3.225 -3.623 -4.633 1.00 0.00 C
ATOM 8 1H04 FRG A 22 4.184 -3.956 -5.001 1.00 0.00 H
ATOM 9 C05 FRG A 22 2.184 -3.333 -5.515 1.00 0.00 C
ATOM 10 1H05 FRG A 22 2.338 -3.435 -6.579 1.00 0.00 H
ATOM 11 C06 FRG A 22 0.952 -2.924 -5.040 1.00 0.00 C
ATOM 12 1H06 FRG A 22 0.166 -2.705 -5.748 1.00 0.00 H
ATOM 13 C01 FRG Z 33 2.395 -0.000 0.000 1.00 0.00 C
ATOM 14 1H01 FRG Z 33 3.335 -0.531 -0.033 1.00 0.00 H
ATOM 15 C02 FRG Z 33 1.199 -0.688 0.006 1.00 0.00 C
ATOM 16 1H02 FRG Z 33 1.189 -1.767 0.023 1.00 0.00 H
ATOM 17 C03 FRG Z 33 0.000 0.000 0.000 1.00 0.00 C
ATOM 18 1H03 FRG Z 33 -0.927 -0.555 -0.006 1.00 0.00 H
ATOM 19 C04 FRG Z 33 -0.037 1.365 -0.029 1.00 0.00 C
ATOM 20 1H04 FRG Z 33 -0.977 1.894 -0.054 1.00 0.00 H
ATOM 21 C05 FRG Z 33 1.151 2.048 0.000 1.00 0.00 C
ATOM 22 1H05 FRG Z 33 1.141 3.127 0.007 1.00 0.00 H
ATOM 23 C06 FRG Z 33 2.358 1.389 0.017 1.00 0.00 C
ATOM 24 1H06 FRG Z 33 3.272 1.966 0.028 1.00 0.00 H
ENDMDL
MODEL 22
CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 65 2 2 12
ATOM 1 C01 FRG A 164 -0.672 -3.623 -2.355 1.00 0.00 C
ATOM 2 1H01 FRG A 164 -0.307 -3.221 -3.288 1.00 0.00 H
ATOM 3 C02 FRG A 164 -0.047 -4.685 -1.720 1.00 0.00 C
ATOM 4 1H02 FRG A 164 0.827 -5.145 -2.156 1.00 0.00 H
ATOM 5 C03 FRG A 164 -0.562 -5.188 -0.510 1.00 0.00 C
ATOM 6 1H03 FRG A 164 -0.110 -6.035 -0.016 1.00 0.00 H
ATOM 7 C04 FRG A 164 -1.672 -4.541 0.050 1.00 0.00 C
ATOM 8 1H04 FRG A 164 -2.061 -4.898 0.991 1.00 0.00 H
ATOM 9 C05 FRG A 164 -2.296 -3.512 -0.582 1.00 0.00 C
ATOM 10 1H05 FRG A 164 -3.169 -3.055 -0.142 1.00 0.00 H
ATOM 11 C06 FRG A 164 -1.811 -3.050 -1.804 1.00 0.00 C
ATOM 12 1H06 FRG A 164 -2.312 -2.233 -2.300 1.00 0.00 H
ATOM 13 C01 FRG Z 154 2.407 0.000 0.000 1.00 0.00 C
ATOM 14 1H01 FRG Z 154 3.348 -0.530 -0.020 1.00 0.00 H
ATOM 15 C02 FRG Z 154 1.188 -0.678 -0.009 1.00 0.00 C
ATOM 16 1H02 FRG Z 154 1.158 -1.757 -0.028 1.00 0.00 H
ATOM 17 C03 FRG Z 154 0.000 0.000 0.000 1.00 0.00 C
ATOM 18 1H03 FRG Z 154 -0.925 -0.558 -0.003 1.00 0.00 H
ATOM 19 C04 FRG Z 154 -0.053 1.366 -0.042 1.00 0.00 C
ATOM 20 1H04 FRG Z 154 -0.993 1.898 -0.054 1.00 0.00 H
ATOM 21 C05 FRG Z 154 1.154 2.039 0.000 1.00 0.00 C
ATOM 22 1H05 FRG Z 154 1.152 3.119 0.016 1.00 0.00 H
ATOM 23 C06 FRG Z 154 2.371 1.371 0.010 1.00 0.00 C
ATOM 24 1H06 FRG Z 154 3.285 1.947 0.013 1.00 0.00 H
ENDMDL
Display the source blob
Display the rendered blob
Raw
Loading
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment