[gmx-developers] Complete array of all coordinates

Erik Marklund erik.marklund at chem.ox.ac.uk
Wed Feb 5 15:58:02 CET 2014

Hi developers,

I'm about to implement an experimental restraint that is non-linear and therefore requires all coordinates to be present in a single array every N time steps. Are all coordinates ever gathered during a 'normal' MD run, or do I need to set up such communication myself? I'd rather avoid unnecessary global communication for obvious reasons. This is for the future 5.0 branch btw.

Kind regards,
Erik Marklund, PhD
Postdoctoral Research Associate

Department of Chemistry
Physical & Theoretical Chemistry Laboratory
University of Oxford
South Parks Road

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