VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Mar 08 2016 - 11:13:38 CST

Hi everyone,

For people who wrap large trajectories and find the general-purpose
PBCtools too slow, this is a reminder that there is a simple-minded,
C-based wrapping plugin that is much, much faster.

It's available here: https://github.com/jhenin/qwrap

It's oriented towards biomolecular simulations. The main limitation with
respect to PBCTools is that it only handles orthorhombic periodic boxes. It
is generally less flexible, but for my usage cases it's well worth it.

Let me know if you have questions or suggestions for improvement. Patches
are welcome too!

Jerome