id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
3055	Add ParmEd to ChimeraX's standard bundles	Tristan Croll	Eric Pettersen	"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). "	enhancement	assigned	major		Core								all	ChimeraX