Changes between Version 12 and Version 13 of StartersTutorial


Ignore:
Timestamp:
Aug 13, 2010, 3:03:16 PM (14 years ago)
Author:
FrederikHeber
Comment:

TranslateAction works on atoms not molecules anymore

Legend:

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  • StartersTutorial

    v12 v13  
    7373
    7474{{{
    75 ./src/molecuilder -i test.conf -o xyz --select-molecule-by-id 0 -t "-5, 5, 0" --periodic 1
     75./src/molecuilder -i test.conf -o xyz --select-molecules-atoms 0 -t "-5, 5, 0" --periodic 1
    7676}}}
    7777
    … …  
    9494If we would like to place it right-away somewhere else, we would use this call:
    9595{{{
    96 ./src/molecuilder -i test.conf -o xyz -p water.xyz --select-molecule-by-id 1 -t "15, 15, 15" --periodic 1
     96./src/molecuilder -i test.conf -o xyz -p water.xyz --select-molecules-atoms 1 -t "15, 15, 15" --periodic 1
    9797}}}
    9898which would translate the newly parsed-in molecule, getting index 1, by (15,15,15), adhering to periodic boundary conditions.