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  • Ghemical: Molecular modelling - Support tickets

    Submit | Open tickets | Closed tickets

    [ Ticket #787 ] solvate_box dusplicates box size
    Date:
    01/28/09 09:40
    Submitted by:
    unset
    Assigned to:
    unset
    Category:
    User Interface
    Priority:
    5
    Ticket group:
    Need to Fix
    Resolution:
    Unset
    Summary:
    solvate_box dusplicates box size
    Original submission:
    When using solvate_box top build a solvation box, it creates a box of double the size specified. E.g.:

    solvate_box 1.0 1.0 1.0

    will create a box of size 2.0 x 2.0 x 2.0.

    I do not know if this is a bug or a misunderstanding from my part. When I noticed a seemingly excessive number of water molecules, I started playing with boxes of water alone.

    Intuition says the parameters to solvate_box should be the box dimensions, but it may be that they are rather like a 'radius', i. e. distance of the box sides from the center of the box.

    Most probably the easiest fix for this behaviour would be to document it.
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