<div dir="ltr">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.<div><br></div><div>Mark</div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Feb 5, 2014 at 3:57 PM, Erik Marklund <span dir="ltr"><<a href="mailto:erik.marklund@chem.ox.ac.uk" target="_blank">erik.marklund@chem.ox.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi developers,<br>
<br>
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.<br>
<br>
Kind regards,<br>
Erik Marklund, PhD<br>
Postdoctoral Research Associate<br>
<br>
Department of Chemistry<br>
Physical & Theoretical Chemistry Laboratory<br>
University of Oxford<br>
South Parks Road<br>
Oxford<br>
OX1 3QZ<br>
<span class="HOEnZb"><font color="#888888"><br>
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