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        • Pore.siloxane

    Pore.siloxane¶

    Pore.siloxane(self, sites, amount, normal, slx_dist=0.507, trials=1000, site_type='in')¶

    Attach siloxane bridges on the surface similar to Krishna et al. (2009). Here silicon atoms of silanol groups wich are at least 0.31 nm near each other can be converted to siloxan bridges, by removing one oxygen atom of the silanol groups and moving the other at the center of the two.

    Parameters:
    sites : list

    List of silicon ids of which binding sites should be picked

    amount : int

    Number of molecules to attach

    normal : function

    Function that returns the normal vector of the surface for a given position

    slx_dist : float

    Silicon atom distance to search for parters in proximity

    trials : integer, optional

    Number of trials picking a random site

    site_type : string, optional

    Site type - interior in, exterior ex

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    © Copyright 2021, Hamzeh Kraus.
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