def lj_eps

bend-prot@0.1.0.0 · force.bend:236

import Base

236# --- Per-element Lennard-Jones: illustrative eps (kcal/mol) and sigma (A)
237# by element number; unknown elements take a generic (0.20, 3.00). These
238# are placeholders, not a force field. Lorentz-Berthelot combining:
239# eps = sqrt(ei*ej), sig2 = ((si+sj)/2)^2.
240def lj_eps(e: U32) -> F32:
241  match e:
242    case 1:
243      0.03
244    case 6:
245      0.066
246    case 7:
247      0.17
248    case 8:
249      0.21
250    case 16:
251      0.25
252    case _:
253      0.2