Lester Hedges

I _think_ the issue is that the atom names in the `*.gro` files _don't_ correspond to those from state A in the topology, so the Sire parser isn't finding an...

I just modified the name of one of the atoms in the ethane-methanol gro file and it does give an error, although different and more informative to what you are...

It may be failing because of the weird formatting of the state B information, e.g.: ``` 1 C1 1 Ligand 2 C1x 1 -0.12445362 12.010780 ; qtot -0.124454 ``` I...

Oh, and just to note that we currently don't have read support for GROMACS FEP files, we can only write to them. The information would only ever be read from...

Okay, I've fixed it. The GROMACS files are formatted in a way which can't be parsed by Sire due to the inconsistent naming between gro and top and the use...

No problem. If you could check that files loaded after modification are sane, that would be great.

Hello there, There currently isn't an exposed way to modify the run arguments as you can for a `Process` object. However, there is a private `_uddate_run_args` method that can be...

Yes, I hope to make things more flexible in future. As I say, in general it's hard to know what options would be suitable for a particular build or environment....

Yes, that would be a good approach at first. I'll aim to mirror the functionality from `BioSimSpace.Process` so that the user can edit the config file and arguments using the...

Interestingly, if I load the (slow) pickled BioSimSpace back in macOS, then pickle it again, the reported timing is: ``` Unpickling BioSimSpace system took 3.223018169403076 seconds Pickling BioSimSpace system took...