Small molecules
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- Last Updated: Monday, 03 January 2022 12:55
A good start of the new year: Our paper on how to parameterise small molecules with Martini 3 is now published !
You can read about best practices on chosing bead types, handling constraints, and selecting virtual sites for planar compounds, as well as find a large table with best bead types for a wide selection of chemical fragments and numerous validated topologies for small compounds.
Alessandri et al., Adv. Theory & Simul. 2100391. https://doi.org/10.1002/adts.202100391