Lester Hedges

Looking at the examples, I think absolute solvation calculations should be easy to implement in the current framework. We just update the `BioSimSpace.FreeEnergy.Solvation` code to also handle systems containing a...

This is because the property is of type `Sire.Base._Base.BooleanProperty`, not `bool`, so the assertion fails when making an equality comparison between the two. When making the assertion you'll need to...

Currently we need to use the `wrap` function to correctly convert Python types to their Sire equivalent. Soon this will be unnecessary, as @chryswoods has added functionality to do the...

Perhaps @chryswoods' changes came in on a more recent merge, I can't quite remember. For now I'd use `wrap` for consistency with the existing code. I plan on updating things...

Yes, a general search by molecular properties would be really useful :+1:

Thanks, @kexul, this sounds great. I'll let @jmichel80 comment on any technical issues. We're close to finalising the 2022.1.0 releases of Sire and BioSimSpace (just grappling with some CI issues),...

Thanks for catching these. I'll be able to push a fix tomorrow. On Mon, 22 Mar 2021, 13:02 dlukauskis, ***@***.***> wrote: > I've ran a fun-metaD sim that was setup...

Thanks, @dlukauskis. I've fixed the issues with the GROMACS PLUMED file and have added a check so that the ProjectionOnAxis.cpp file is only copied to the working directory when the...

I've now implemented the visualisation code natively in BioSimSpace. You can do the following to generate a `BioSimSpace.Notebook.View` object, e.g. using files from your tutorial: ```python import BioSimSpace as BSS...

Thanks, I'll try to figure out how we can monkey-patch the version of OpenMM that we bundle (either in the binary or from conda). It looks like nothing has changed...