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This PR...
closes #241
This removes shared properties when loading a perturbable system from file. This is needed to avoid issues when combining molecules together to form new systems. I've also added some extra logic into the GROMACS process code to check for a periodic system when updating the space property. For vacuum simulations we use a "fake" infinite box (as recommended by GROMACS) and I don't want to copy this property back if the original system contained an infinite cartesian space, which is now the default in Sire. Note that there was a typo in the existing code for
readMolecules
, which didn't cause any issues in practice since the property isn't used internally.closes #242
This updates the error message to use the correct file names and removes the now redundant
parmed
import.closes #243
This exposes the
FreeEnergyMixin
protocols, allowing GROMACS to run any existing protocol and intermediate lambda values, not just the end states. (This will be also be exposed for AMBER when ready.)devel
into this branch before issuing this pull request (e.g. by runninggit pull origin devel
): [y]Suggested reviewers:
@chryswoods