[ESPResSo] BOND_CONSTRAINT (Rattle)

[Olaf Lenz]

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Hi!

I will answer your question now, but I still expect an answer of you on
how you solved the problem of the double temperature. Was the problem
only, that you have used the ROTATION feature, or was it something else?

Christopher Jesudason wrote:
> can this be done with your code? The constraint method
> whiCh you mention seems to speak of surface
> interactions only. How is a slinky chain set up?  

To do what you want, you have to activate the feature BOND_CONSTRAINT.
However, I have never used it and I cannot find any documentation on the
feature besides the following reference:

Rattle: A "Velocity" Version of the Shake Algorithm for Molecular
Dynamics Calculations, H.C Andersen, J Comp Phys, 52, 24-34, 1983

Has anybody experience with the feature? How does one use it in the
Tcl-script? Will all bonds automatically be length-constrained?

Olaf



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