On Thu, Mar 24, 2016, Bill Ross wrote:
>
> The only reasons I remember for fixing the order is so that test diffs
> of prmtop internal order and test energies don't diverge.
Exactly....Lots of people and programs implement the Amber force fields. We
need to be able to get the same answers all the time, and not just for exactly
planar configurations. Otherwise, debugging becomes nearly impossible.
...dac
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Received on Fri Mar 25 2016 - 04:30:04 PDT
