Currently one usually tunes MCMC move sizes (e.g. rigid body maximum translation/maximum rotation, flexible bead maximum translation) and other sampling parameters (e.g. restraint weights, replica exchange maximum temperature) manually. Manual tuning can be a tedious process, not to mention anything about its accuracy.
We introduce a method to automate the tuning of these sampling-related parameters called StOP (Stochastic Optimization of Parameters). Read more about the method
here. The software is available on github
here. To get started, check out the tutorials
here and
here.
We hope you will benefit from it. Feel free to email me or Satwik if you have any questions!