VMD-L Mailing List
From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Mar 09 2016 - 13:05:56 CST
A user question reminded me that the repository had almost no
documentation, so I updated the README. It now includes enough information
to use, the code, I think:
Let me know if there is still missing info.
On 8 March 2016 at 18:13, Jérôme Hénin <jerome.henin_at_ibpc.fr> wrote:
> 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!