Lester Hedges

Thanks, I'll check what's going on with the gsl version on macOS. From your error, it looks like a minor version number change of the package, i.e. `2.7.0` to `2.7.1`...

I think the issue is that you aren't prioritising the `conda-forge` channel for whatever reason. The `defaults` channel does have `gsl 2.7.1`. (See [here](https://anaconda.org/anaconda/gsl).) There is no guarantee that this...

As you can see, it's downloading `gsl` from the `defaults` channel, not `conda-forge`. This is the problem: ``` gsl pkgs/main/osx-64::gsl-2.7.1-h0cefce6_0 ``` It looks like the package is only 10 days...

I'd rather not pin in the build as we are doing a pure `conda-forge` compliant build in the correct way, i.e. this is what they would want if we were...

Yes, I agree. Also, pinning wouldn't work since it's possible that the _exact_ same package version has a different soname, so we'd still have the same issue if a dependency...

From my reading of the AmberTools manual, it looks like GLYCAM is supported for `ff14SB` by adding: ``` source leaprc.GLYCAM_06j-1 ``` (It only mentions `ff14SB` but perhaps it works with...

While I've not yet come up with a specific implementation, this could probably be solved using the same approach as [this](https://github.com/michellab/BioSimSpace/issues/182), i.e. the use could load the required parameters using...

Yes, they can be combined, as described in the workshop tutorials. The inputs just give the bare PDB/Mol2 files, which are then parameterised, combined, and solvated within BioSimSpace. The directory...

I think this should be okay since the naming is only used internally, e.g. when loading files for analysis within BioSimSpace. If things changed, then we'd just need to make...

There currently aren't any unit tests for the setup / analysis of full FEP simulations. These are done through our example [notebooks](https://github.com/michellab/BioSimSpace/tree/devel/demo), [workshops](https://github.com/CCPBioSim/biosimspace-advanced-simulation/tree/master/alchemistry), and [tutorials](https://github.com/michellab/BioSimSpaceTutorials/tree/main/04_fep).