[gmx-developers] Implementing Ensemble-Averaged Restraint

[Peter Kasson]

Hi Colin,
      Take a look at the custom force plugins.  These may not be efficient
for most of the hydrogens on a large protein (they were designed for
relatively sparse restraints), but they should at least get you started.

API for doing this:  https://doi.org/10.1093/bioinformatics/bty484
Application to ensemble-averaged restraints for DEER:
https://doi.org/10.1002/anie.201810462

Best,
--Peter

----------------------------------------------------------------------
Peter Kasson, MD, PhD
Associate Professor
Departments of Molecular Physiology and Biological Physics
and of Biomedical Engineering
University of Virginia
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