Subject: 100% parallel MD

From: Martyn Winn <[email-masked]>
Date: Fri, 28 Oct 94 11:30:43 MEZ

Teerakiat,
My feeling is that your scheme should work, provided
you also reverse quantities such as the 3rd derivative
of the positions (needed in a predictor-corrector algorithm).
It should then be entirely equivalent to running the
simulation backwards in time.
With regard to Song Ling's objection, he is right that
the two trajectories do not connect in phase space after
the transformation p -> -p (to take his harmonic oscillator
example). However, my understanding is that you would make
the transformation -p -> p after the run, thus reconnecting
the trajectories.

Martyn

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