Changes between Version 2 and Version 3 of AlkaneCreation


Ignore:
Timestamp:
Jun 17, 2011, 8:05:43 AM (14 years ago)
Author:
FrederikHeber
Comment:

butane not propane

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  • AlkaneCreation

    v2 v3  
    11=== Creating Arbitrary Alkanes ===
    22
    3 This can also be used (in a somewhat unusual way) to generate alkanes of arbitrary length from a given one. Assume, we have a propane as given. We cut off the terminal hydrogens at either end and place them in files ''buildingblock_upper.xyz'' and  ''buildingblock_lower.xyz''.
     3This can also be used (in a somewhat unusual way) to generate alkanes of arbitrary length from a given one. Assume, we have a butane as given. We cut off the terminal hydrogens at either end and place them in files ''buildingblock_upper.xyz'' and  ''buildingblock_lower.xyz''.
    44
    55To correct for the displacement, we subtract the position of its carbon neighbor as if it were at "0,5,5".