Some parameters, like temperature, are explicitly written in multiple places, such as
- temperature used for generating equilibrium samples
- default parameters for
LangevinSplittingIntegrator
It may be useful to use a centrally-located set of parameters (like the system_params in testsystems.py) to make sure there is no chance these are accidentally set to different values such that the equilibrium samples are generated at one temperature and the work measurements are done at a different temperature.
Some parameters, like temperature, are explicitly written in multiple places, such as
LangevinSplittingIntegratorIt may be useful to use a centrally-located set of parameters (like the
system_paramsintestsystems.py) to make sure there is no chance these are accidentally set to different values such that the equilibrium samples are generated at one temperature and the work measurements are done at a different temperature.