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[ESPResSo-devel] Re: BOND_CONSTRAINT (Rattle)

From: Olaf Lenz
Subject: [ESPResSo-devel] Re: BOND_CONSTRAINT (Rattle)
Date: Fri, 31 Aug 2007 19:47:27 +0200
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Christopher Jesudason wrote:
> Dear Olaf,
> For the positional tolerance 99. no range of tolv
> seems to work, I get 
> "0: VEL CORRECTIONS IN RATTLE failed to converge after
> 1000 iterations !!"
> set tolr   99.
> set tolv   .001
> inter 0  rigid_bond  $R_link $tolr  $tolv
> IN fact what does tolerance mean? %, or error or 
> what?
> When tolr is decreased to 1.0 , then the error says 
> "background_errors 0 {053 RATTLE failed to converge
> after 1000 iterations} "

I do not know the answer to that question. I think that you should start
reading the source code of ESPResSo yourself. The relevant file are
rattle.c and rattle.h.

> I am surprised that you allow people like Arjit into
> your organisation when he shows poor interest in
> providing a workable finished prouct with
> documentation.[But this is my own private opinion]
> Chris

And I'm surprised that I still answer your questions. You seem to be
unable to understand that ESPResSo is not a professional software
product with support services, but a software package provided by
scientists for other scientists. Nobody is paid for answering your
questions, everybody does so voluntarily.
"Our organisation" is a research group that is not paid for providing
software support of any kind, but for their physical research. What
Arjit has done or not done is not of your concern. Some people have
focussed more on the research and less on the documentation or the like.
We think it is better to have stuff rather in than out, even if it is

We try to help you to work with it, but we do so because we are nice. If
you do not appreciate our work, then please stop using ESPResSo, or at
least stop bugging us.

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