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Re: [ESPResSo] Creation of Rigid Structures in Espresso

From: Axel Arnold
Subject: Re: [ESPResSo] Creation of Rigid Structures in Espresso
Date: Mon, 2 Feb 2009 10:33:42 +0100
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Am Donnerstag 29 Januar 2009 16:27 schrieb Lorenzo Isella:
> Dear All,
> My problem is that I would like to create e.g. a linear chain
> consisting of 8 particles. Each particle is connected e.g. to its left
> neighbor via a single contact point.
> Ideally, this chain should be a perfectly rigid body. What is the best
> way to create such a thing in Espresso? Should I use bond-angle
> interactions as described in the user guide or is there any better way
> for doing this?


Currently, Espresso has a RATTLE implementation which can handle only rigid 
bonds with a fixed distance, which only allows by some tricks to form a 
truely stiff chain (using 1-2 bonds of length l and 1-3 bonds of length 2l), 
which probably would be very slow to  relax by RATTLE.

Therefore, I would indeed suggest to work with a rather stiff bond-angle 
interaction. Mehmet Sayar did some time ago simulations with relatively stiff 
polyelectrolytes, he can probably tell you reasonable parameters for time 
step and angle potential.


Dr. Axel Arnold 
Fraunhofer SCAI
Schloss Birlinghoven, 53754 Sankt Augustin, Germany
Tel: +49 2241 14 2575

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