Modules¶
Adaptivemastermsm is a Python package that is divided in three main subpackages.
This way of structuring the code derives from the three main types of
objects that are constructed. First, there is system, which
result in objects of the System class; second, command execution
is managed by launcher, which come in the form of instances of the Launcher
class; finally, MD data is analyzed by another objects, which are contained
in the Analyzer class. In order to coordinate these modules and enable
the implementation of the adaptive sampling algorithm, Controller class
is put on top of everything.
CONTROLLER module¶
controller |
Examples¶
We have put together a few simple Python notebooks to help you learn the basics of the AdaptiveMasterMSM package. They are based on data derived from either model systems or from molecular dynamics simulations of some simple (albeit realistic) biomolecules. You can find the notebooks in the following link.
