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Re: [ESPResSo-devel] RATTLE

From: Jon Halverson
Subject: Re: [ESPResSo-devel] RATTLE
Date: Fri, 02 May 2008 10:31:23 +0200
User-agent: Thunderbird (X11/20080213)

Yes, she is correct. It's algorithm F.09 of the Allen and Tildesley library. The code should be corrected.


Axel Arnold wrote:
Hi all,

I got recently a comment from Aimee Bailey on our RATTLE. I am not too
familiar with the method, but if someone is, can you confirm it? Would be
interesting to know...


I have been looking at the rattle.c file and can tell you that what is
coded is not actually the RATTLE algorithm.  The algorithm that's
coded in espresso, if I'm reading it correctly, calculates all the
corrections to the bond vectors simultaneously and then subsequently
applies them to the unconstrained positions.  The RATTLE algorithm,
however, identifies the first bond, calculates the correction, and
updates the unconstrained particle positions with this correction
immediately. Then it moves on to the next bond. The correction in the
next bond uses the updated positions from the previous bond. I can
think of a few scenarios where RATTLE would converge but espresso's
RATTLE wouldn't.

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