[gmx-developers] Implementing Ensemble-Averaged Restraint

[Smith, Colin]

Hello,

I’m interested in implementing a new ensemble-averaged restraint potential that would impose forces on most of the hydrogens in a protein. I’ve been looking around the code and noticed the following note in orires.cpp:

// TODO This implementation of ensemble orientation restraints is nasty because
// a user can't just do multi-sim with single-sim orientation restraints.

Is there a good example and/or documentation of how to best implement an ensemble averaged restraint that works with multi-sim?

Thanks!

Colin

Colin A. Smith
Assistant Professor
Department of Chemistry
Wesleyan University
+1 860 685-3274
http://smithlab.wesleyan.edu

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