cespos

Hi @lohedges, I have seen that the feature-disulphide branch was merged into devel. Today, I have installed the development branch and wanted to test the newly added feature. Could you...

I tried but it did not work. Not sure whether I have the correct BioSimSpace version 

Weird, I installed it today following the instructions. I'll figure it out and get back to you.

This worked: `conda install -c conda-forge -c michellab/label/dev biosimspace=2023.0.0=py39_137`

The commands are now working... at least partially.  tleap however failed. The problem now is that tleap residues/atoms numbering should start from 1 and should be continuous. When I...

Hi @lohedges, Sorry again for taking a long time to follow up. This is the example of a protein that has disulphide bridges in two different chains, [3G8K](https://www.rcsb.org/structure/3G8K). While this...

This solution looks like what I was looking for, thanks! I will give it a try and let you know if it worked. It would be great to have that...

Sorry for not following up on issue #142. It has now been a long time and I'll have to look at this issue again. I'll try to send you an...

Thanks, Lester, for the links to the documentation. And the solution above worked perfectly, thanks again. I have another related question. If I extract crystallographic water molecules in this way:...

Thanks for the very prompt replies. The first solution should work but I will try both. I suppose different users won't have different water names in their starting files but...