Hello IMP users and developers,

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. https://www.mdpi.com/2075-1729/11/11/1183 The software is available on github here http://github.com/isblab/stop. To get started, check out the tutorials here https://github.com/isblab/stop/blob/main/tutorial/tutorial_basic.md and here https://github.com/isblab/stop/blob/main/tutorial/tutorial_replica.md .

We hope you will benefit from it. Feel free to email me or Satwik if you have any questions!

Best, Shruthi