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        • Pore.siloxane
          • Pore.siloxane()
    • Pore.siloxane
      • Pore.siloxane()
    Source

    Pore.siloxane¶

    Pore.siloxane(sites, amount, slx_dist=[0.497, 0.517], 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:
    siteslist

    List of silicon ids of which binding sites should be picked

    amountint

    Number of molecules to attach

    slx_distlist

    Silicon atom distance bounds to search for parters in proximity [lower, upper]

    trialsinteger, optional

    Number of trials picking a random site

    site_typestring, optional

    Site type - interior in, exterior ex

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    © Copyright 2021, Hamzeh Kraus.
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