I think the algorithm that is implemented in Leap is
called: Breath-First-Search algorithm.
Piotr
> Dear Amber Users/Developers,
>
> I'm currently writing some code which involves the modification of prmtop
> files generated from leap. I'm interested in knowing how the following
> list is generated, such that I can replicate it in my code.
>
> %FLAG NUMBER_EXCLUDED_ATOMS
>
> I've looked into the leap src and I've found snippets of code involving
> the numex/natex lists, but very little in the way of commentary. Does
> anyone have any insight into this?
>
> Kind Regards,
>
> Nick Browning
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Received on Thu Mar 07 2013 - 09:30:02 PST
