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Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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make FEP schedules configurable on a per solvent basis #2

Open orbeckst opened 8 years ago

orbeckst commented 8 years ago

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.

ianmkenney commented 8 years ago

@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?

orbeckst commented 8 years ago

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.