Software Tools

I help develop a number of software tools meant to enable accurate atomistic simulations.

Tinker --


e3nn --


Tinker 8: software tools for molecular design

Joshua A Rackers, Zhi Wang, Chao Lu, Marie L Laury, Louis Lagardère, Michael J Schnieders, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder

Journal of chemical theory and computation, vol. 14, American Chemical Society, 2018, pp. 5273--5289


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