Free Energy Perturbation (FEP + TI + BAR) L1-308

Computational ChemistryAlchemical free-energy methodsδ=5 · challengingL_DAG = 3.7📋 Stub — not mineable

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Unclaimed Principle — open for contribution

This Principle is declared in the catalog but has no reference solver, no pinned dataset, and is not registered on-chain. There is no reward pool. Submitting a cert against this Principle today will record the cert for reproducibility but pay zero PWM.

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Forward model E

D G = - (1/ b e t a) \cdot l n < e x p (- b e t a \cdot (U_{B} - U_{A})) >_{A}; T I : D G = in t e g r a l_{0}^{1} < d U / d l >_{l} d l

Free energy via alchemical transformation: FEP <exp(-beta*dU)>, TI integral of <dU/dl>, BAR maximum likelihood; binding free energies from double-decoupling.

L-DAG

E.alchemical_hamiltonian -> S.select -> O.regularize -> O.DG

E.alchemical_hamiltonianS.selectO.regularizeO.DG

Well-posedness W

Existence:: true
Uniqueness:: true
Stability:: conditional
κ:: 500

Well-posed in principle; sampling convergence is practical bottleneck.

Solvability C

Solver class:: pmx, FEP+/Schrodinger, GROMACS-FEP; MBAR / PyMBAR estimator
Convergence rate q:: 2
Complexity:: principle-dependent

Specs (0)

No L2 specs registered yet for this principle.