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- Users: snysmumrik
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Please help to fix awk script
Good morning, fellows. I would need to ask for your help in editing my awk script. Here is the original version: BEGIN { printf ("CRYST1 200.000 200.000 200.000 90.00 90.00 90.00 P 1 1\n") maxatoms=1000 natom=0 found_struct = 0 found_bond = 0 } { if( NF == 5 ) { foundff=0 natom++...- snysmumrik
- Thread
- Replies: 1
- Forum: AWK
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Grab data from db
C -3.2600 -0.9610 -0.1670 C -4.1980 -1.6360 0.8450 H1 -5.2480 -1.4850 0.5720 H2 -4.0490 -1.2270 1.8510 H3 -4.0270 -2.7160 0.9040 C -3.4170 -1.6110 -1.5490 H1 -3.2410 -2.6920 -1.5160 H2 -2.7040...- snysmumrik
- Post #3
- Forum: AWK
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Grab data from db
Dear all, As an output of MOE db I get data for all conformations of molecule in a single file. Each molecule is presented like this: <TRIPOS>MOLECULE NONAME 28 27 1 0 0 SMALL USER_CHARGES @<TRIPOS>ATOM 1 C -3.2600 -0.9610 -0.1670 C.3 1 <1> 2 C -4.1980...- snysmumrik
- Thread
- Replies: 3
- Forum: AWK
