Profiling and optimization
apallath opened this issue · comments
Make WHAM go faster!
Switch from autograd to analytical derivatives.
Autograd -> analytical derivatives done (and tested) for binless WHAM. Still need to do this for binned WHAM.
Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
apallath opened this issue · comments
Make WHAM go faster!
Switch from autograd to analytical derivatives.
Autograd -> analytical derivatives done (and tested) for binless WHAM. Still need to do this for binned WHAM.