Tristan Croll

There are a few different problems going on here (some of which appear to be bugs in the hydrogen addition code). At Asn G297, the sidechain is linked to the...

(Cross-posting from the OpenMM forum, and adding a few other thoughts) I'm very interested in having this functionality available for [ISOLDE](https://www.researchgate.net/project/Next-generation-tools-for-building-atomic-models-into-challenging-experimental-data), and would be happy to have a go at...

> Suppose we allow you to define the symmetric virtual sites, as described above. What then? For example, suppose you have an ordinary system, and now you want it to...

> Wouldn't it be sufficient to exclude each virtual particle from non-bonded interactions with its own symmetry group? Actually, I hadn't thought that fully through. In a complete system (that...

Sorry for the necropost, but while working on a little tool for visualisation of crystal symmetry axes, I came across this nice example of the sort of problem that will...

I won't be officially starting in the new role until mid-late Aug... but I'm certainly hoping this will be possible!

An alternative solution to the plugins problem would be for OpenMM to create a file in the user space (~/.local/share/OpenMM/{version} in Linux, ~/Library/Application Support/OpenMM/{version} in MacOS, %localappdata%/OpenMM/{version} in Windows), and...

Sure. You’d probably still want both options - if they do a straight “pip install” then write to a file in the OpenMM directory; if they do “pip install —user”,...

I admit I mis-read your previous comment - got it in my head that you were talking about global (all users) vs. single-user installation, rather than multi-environment. You'll probably need...

Yep - pre-installation of global packages by sysadmins was the use case I was thinking of. For something like OpenMM I can imagine that ability would be desirable for lots...