Dr Hendrik Heinz from the University of Akron in Ohio has been developing some very interesting forcefield parameters for inorganic/organic interfaces. He has published many articles on these over the last few years with inorganic materials covering clay minerals, fcc metals, silica, hydroxyapatites, cement minerals, and calcium sulfates.

He has recently released a new version of his forcefield which couples calculations with a variety of forcefields and his INTERFACE forcefield, including a combination of PCFF and INTERFACE. He also includes a large number of very useful pre-created surfaces with charges and forcefield types already assigned. The INTERFACE forcefield is pretty specialised and some of the forcefield types cannot be assigned easily in an automated way. Hence manual typing may be required to use this forcefield correctly, unless the preset surface models are used, so you should spend some time ensuring you have correct forcefield types and charges assigned before using the model.

I have worked with Dr Heinz and created a study table containing all his structures with information about the forcefield types, and an example typing script for silica surfaces. This is designed to solely work with the pcff_interface forcefield. I have attached the .zip file to this post.

Note again that this does not include automatic typing and you should preferably use the given models including charge and type and only type the rest of your structure automatically with PCFF.

You can also download  all the original forcefields, documentation, and structures from the INTERFACE website.

I would also like to say many thanks to Dr Heinz  and his colleagues for his work on this forcefield and also his time spent discussing this.

Have fun with this!

Cheers

Stephen