MDPOW
MDPOW copied to clipboard
make FEP schedules configurable on a per solvent basis
Requires #1 to be implemented.
Note that at the moment the default for schedules in Goct
are never used because we always pass the schedule
kwarg in run.fep_simulation
, which is taken from the input cfg file.
@orbeckst Is this to say that if no values are provided in the configuration file, we are to use the defaults in the Goct subclass?
Yes, we should have some defaults and the Goct ones are as good as any (at least they work for octanol).
I would just call them "non-water solvent" defaults and it would be good to have them explicit in the config file somewhere.
Or perhaps better: Raise an error if no solvent parameters are given and we ship config files with explicit FEP schedules for water, octanol and cyclohexane.