aimmd.distributed example notebooks

aimmd.distributed example notebooks#

aimmd.distributed notebooks

Using aimmd.distributed all TPS simulations you perform are steered by one common committor model and you can perform an arbitrary number of TPS simulations simultaneously (also on a cluster via using asyncmd). An important choice for your TPS simulation are where you will get your shooting points from and while aimmd.distributed supports many different choices, here you will find example notebooks for two common cases: using configurations from previously accepted transitions (the notebooks with the TPS_ prefix) or using configurations with a know equilibrium weight (the notebooks with the TPS_with_EQ_SPs_ prefix). Both of these notebook sequences guid you through setting up, performing, and finally analyzing the simulation.

You will also find a notebook on how to perform committor simulations in parallel. These can be useful not only to validate a committor model prediction, but can also be (mis)-used to generate initial transition paths to seed a TPS simulation.

Finally, the subfolder Advanced_topics contains notebooks on various more advanced topics, such as writing your own python code to modify the behavior of your TPS simulations.