[gmx-developers] Complete array of all coordinates

[Mark Abraham]

No, and for the obvious reason! :-) Coordinates are only gathered for
trajectory/checkpoint writing or replica exchange - so you can look at
those bits of code for ideas.

Mark


On Wed, Feb 5, 2014 at 3:57 PM, Erik Marklund
<erik.marklund at chem.ox.ac.uk>wrote:

> 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
> Oxford
> OX1 3QZ
>
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