alberto
unread,Feb 7, 2019, 11:12:27 AM2/7/19You do not have permission to delete messages in this group
Either email addresses are anonymous for this group or you need the view member email addresses permission to view the original message
to
Hi,
this is my file format
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
821
ITEM: BOX BOUNDS xy xz yz pp pp pp
0.0000000000000000e+00 2.5871762000000000e+01 5.3336200000000000e-01
0.0000000000000000e+00 2.6544442000000000e+01 0.0000000000000000e+00
0.0000000000000000e+00 5.0000000000000000e+01 0.0000000000000000e+00
ITEM: ATOMS id x y z ix iy iz type element mass q
84 5.82541 1.34209 33.1545 0 0 0 1 H 1.00794 0.261
114 5.53733 4.48309 35.7935 0 0 0 6 O 15.9994 -0.642
133 5.80629 6.53179 34.3985 0 0 0 6 O 15.9994 -0.591
183 3.5373 6.49755 35.898 0 0 0 6 O 15.9994 -0.686
191 2.89456 2.99634 36.6435 0 0 0 6 O 15.9994 -0.665
193 0.50335 2.46545 36.3885 0 0 0 6 O 15.9994 -0.612
206 0.88809 4.80375 35.5135 0 0 0 6 O 15.9994 -0.63
592 5.10942 6.04974 35.757 0 0 0 8 Si 28.0855 1.287
631 1.45542 3.71914 36.562 0 0 0 8 Si 28.0855 1.332
82 4.24003 3.32443 45.4025 0 0 0 1 N 14.00794 0.311
83 2.79703 2.12727 46.1015 0 0 0 1 H 1.00794 0.276
105 5.05028 2.89202 45.1645 0 0 0 7 O 15.9994 -0.768
107 5.71038 5.18891 39.5495 0 0 0 6 O 15.9994 -0.647
ITEM: TIMESTEP
200
ITEM: NUMBER OF ATOMS
821
ITEM: BOX BOUNDS xy xz yz pp pp pp
0.0000000000000000e+00 2.5871762000000000e+01 5.3336200000000000e-01
0.0000000000000000e+00 2.6544442000000000e+01 0.0000000000000000e+00
0.0000000000000000e+00 5.0000000000000000e+01 0.0000000000000000e+00
ITEM: ATOMS id x y z ix iy iz type element mass q
84 6.2503 1.26833 33.6301 0 0 0 1 H 1.00794 0.261
114 5.36812 4.63608 36.1211 0 0 0 6 O 15.9994 -0.642
631 1.46571 3.64753 36.5715 0 0 0 8 Si 28.0855 1.332
106 6.3544 2.35932 35.709 0 0 0 6 O 15.9994 -0.62
191 2.68764 2.49039 36.5771 0 0 0 6 O 15.9994 -0.665
193 0.506113 2.44807 36.9866 0 0 0 6 O 15.9994 -0.612
206 0.892852 4.60604 35.348 0 0 0 6 O 15.9994 -0.63
592 5.32775 6.29975 36.2566 0 0 0 8 Si 28.0855 1.287
82 4.75458 3.79456 44.5272 0 0 0 1 N 14.00794 0.311
83 2.33093 2.67559 45.7108 0 0 0 1 H 1.00794 0.276
105 5.45761 3.14761 44.3217 0 0 0 7 O 15.9994 -0.768
107 6.03303 4.84184 39.3568 0 0 0 6 O 15.9994 -0.647
I would extract every time step the coordinates for N element and for all Si element and save multiple files every ITEM: TIMESTEP in a single file with name timestep0.txt or timestep200.txt
regards
Alberto