Nov 1, 2024 · REACTER is a method for modeling chemical reactions in classical MD simulations using fixed-valence force fields. The protocol was originally developed as a dynamic way to polymerize …
Nov 11, 2020 · REACTER is a heuristic protocol that allows complex, predefined reactions to be modeled in atomistic, fixed-valence molecular dynamics (MD) simulations. The method is applicable …
REACTER can now output data for each reaction that occurs. Currently, the output includes the atom IDs, atom types, and coordinates of all atoms in the reaction site.
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