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Which equation makes it possible to calculate the forces of attraction between a surface and molecules?

The long-range (non-chemical) interaction between a neutral molecule and a surface is dominated by van der Waals interactions. The simplest model you could use for this is a Lennard-Jones potential, ...
6 votes

Which equation makes it possible to calculate the forces of attraction between a surface and molecules?

The Schrödinger (or relativistic Dirac) equation is what essentially determine the interaction, and there are many free and open source programs that can perform such calculations; a recent listing ...
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Alternatives to OpenBabel for converting *large* files?

Large files aren't a problem per se. Open Babel easily handles 25k atom proteins. You're hitting slow conversion because you have files with many fused aromatic rings, e.g., graphene flakes, nanotubes,...

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