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Fast and accurate wrapping and unwrapping of MD trajectories

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@jhenin jhenin released this 04 Jun 16:17
· 14 commits to master since this release

Qwrap is a binary plugin for VMD. It provides two scripting commands: qwrap and qunwrap.
Qwrap v1.4 implements accurate long-time unwrapping of NPT trajectories, avoiding common pitfalls reported by von Bülow et al (https://arxiv.org/abs/2003.09205).