Opened 6 years ago
Last modified 22 months ago
#3055 closed enhancement
Add ParmEd to ChimeraX's standard bundles — at Initial Version
| Reported by: | Tristan Croll | Owned by: | Eric Pettersen |
|---|---|---|---|
| Priority: | major | Milestone: | |
| Component: | Core | Version: | |
| Keywords: | Cc: | Tom Goddard, Greg Couch | |
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
I think I brought this up once before, but can't find an existing ticket on the specific question. ParmEd is a library developed in collaboration with AMBER for conversion of parameters between the different force field formats. It's on GitHub at https://github.com/ParmEd/ParmEd and the PyPI as a source distribution at https://pypi.org/project/ParmEd/. Having it available in ChimeraX would make it trivially easy to give users support for most ligands in ISOLDE: Call phenix.elbow as a subprocess to generate the AMBER parameters, then use ParmEd to convert to OpenMM's ffXML (I already have the method for that in place). The fact that ParmEd is a source distribution makes it hard to ask users to install it for themselves (easy enough in Linux, but Mac and Windows users would have to install XCode or Visual Studio respectively) - but it installs quite trivially once a compiler is present:
/path/to/chimerax/bin/python3.7 -m pip install versioneer ParmEd
The current alternative would be for me to wrap the necessary code in a try...except and print instructions on how to install the prerequisites to the log (or better: "ParmEd is not installed. Would you like to install it now?" once I figure out how to make that work).