Use Langevin integrator for free-energy simulations #264
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I was just going through the recent Exscientia PRs and saw this, so thought I'd port it to the main code base, since my config is based on theirs. Perhaps there should be an easier mechanism for this sort of thing. I can obviously compare at the point of synchronisation, but it's obviously a lot of work if there are many changes.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@chryswoods