[gmx-developers] Complete array of all coordinates

Carsten Kutzner ckutzne at gwdg.de
Thu Feb 6 00:08:39 CET 2014

On 05 Feb 2014, at 15:57, 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?
Hi Erik,

you might want to take a look at groupcoord.c, maybe it does what you want.


> 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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