msmbuilder.cfep.VariableCoordinate.optimize

VariableCoordinate.optimize(maxiter=1000)

Compute an optimized reaction coordinate, where optimized means the coordinate the maximizes the barrier between two metastable basins.

Parameters:

maxiter : int (optional)

The maximum number of iterations to run the optimization algorithm for. Note that you can always do a little, check the answer, then come back and optimize more later.