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[ESPResSo-users] Gluing Particles Together

From: Lorenzo Isella
Subject: [ESPResSo-users] Gluing Particles Together
Date: Wed, 09 Mar 2011 00:27:12 +0100
User-agent: Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv: Gecko/20100623 Spicebird/0.8

Dear All,
I have a question about the choice of the particle interacting potential for my simulations.
Consider a Nx3 matrix

x_1 y_1 z_1
x_2 y_2 z_2
x_N y_N z_N

where (x_i,y_i,z_i) are the coordinates of the centre of the i-th (spherical) particle within a particle aggregate. Each particle has a radius R. What is essential for me is to make this structure stiff, i.e. each of these aggregates should be a rigid body. In order to achieve this, a radial interaction potential among the particles is not enough (particles may slide while preserving their relative distances if the potential is purely radial). In the case of straight linear chains, I solved the problem by using a combination of a radial potential to fix the distances between particles on top of a 3-body bond angle interaction which acted as a penalty function for any chain deformation. It is not, however, clear to me how to generalize this to aggregates of arbitrary shape.
Any suggestion is welcome.


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