On Thu, Dec 22, 2016 at 4:06 PM, JW Feng <f...@dnli.com> wrote:
>
> Thanks for confirming the bug. I also vote for changing the code to use
> only heavy atoms. Is symmetry taken into consideration when calculating
> RMS during the pruning step?
>
Symmetry is not taken into account, once the code to do that is available
in C++ (Peter Gedeck is working on this), we'll add that option too.
-greg
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