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
