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API reference

Two samplers drive simulations:

  • OPES: OPES and OPES-explore, biasing a simulation through one OpenMM force.
  • CombinedOPES: OPES and OPES-explore acting together on the same collective variables (OPES_COM).

Both are built on a kernel density estimate, whose classes can also be used directly or inspected:

  • OnlineKDE: a weighted kernel density estimate on a grid, with on-the-fly compression and the smoothing correction.
  • CVSpace: the grid, periodicity and reflective boundaries of the collective variables.
  • Kernel: one multivariate kernel with diagonal covariance.