choderalab/repex — pull request #110 by jchodera (2014-02-13 22:16:06+00:00)
Title: [WIP] Implemented gradient descent method as CustomIntegrator

This is the beginning of an attempt to speed up minimization using a simple gradient descent method with a fixed step size in Cartesian space. The minimizer could be improved by adding a backtracking step if the energy does not go down, or using line minimization.