Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
When using an initial guess = correct solution + gaussian perturbation:
Nelder-mead does converges to a flat solution
BFGS with 2-point gradient estimation converges to a flat solution
BFGS with jac information does not move away from initial guess
Unexpected behavior, as the landscape is supposed to be convex.
apallath
commented
4 years ago
When using an initial guess = correct solution + gaussian perturbation:
Nelder-mead does converges to a flat solution BFGS with 2-point gradient estimation converges to a flat solution BFGS with jac information does not move away from initial guess
Unexpected behavior, as the landscape is supposed to be convex.