On Wed, Jul 04, 2018, Elisa Pieri wrote:
>
> I would like to add a citation in my text to reference the integration
> algorithm that Amber uses (leapfrogish if I understand correctly). Any help?
The scheme is velocity Verlet. The Wikipedia article on "Verlet integration"
is a good place to start.
Note the most Amber simulations use a thermostate, bond-length constraints,
and perhaps a barostat. This makes the actual integration procedure both more
complex, and more difficult to describe.
....dac
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Received on Thu Jul 05 2018 - 06:00:05 PDT
