Hello. In a project I'm willing to try DFT-based force fields applied to molecular crystals. I don't have any problems with DFT and I understand the procedure of the force matching, but how is it done in practice? I was able to find only this software to do it:
https://github.com/frobnitzem/chemparam
Suppose, I have a slab of molecules. Do I generate the force field for just one individual molecule, an asymmetric unit? Do I need to do it for an entire slab? Either way, I'm not willing to use NWChem on a laptop and I hope the community knows about better scripts for doing the force matching.
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