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[ESPResSo-users] Limited number of virtual particles

From: Aleksei Kabedev
Subject: [ESPResSo-users] Limited number of virtual particles
Date: Thu, 4 Jun 2015 12:29:18 +0100

Dear all,

I need to implement a system with A-B block-copolymer chains and to put the virtual particles in the centers of mass of each block. Say, we have 2 chains, consisting of 10 monomers each, where for both chains A part is a set of first 5 monomers (of type 1) and B part is second 5 (type 2). Then I put the virtual particles in the COMs of each set of 5 particles (type 3 for the com of 1 and type 4 for the com of 2). After that I study structure factor and RDF of particles of types 3 and 4. It works pretty fine with up to 15 chains, no matter how long the chains are. But if I use 16 chains or more it returns segfault. Is there any limitation related to the number of virtual particles that can be used or anything like that?

By the way, probably it is another question to ask - is there any better way to get a structure factor of diblock-copolymers system using Espresso, than that?

Please see the example of the code in attachments. My apologies for the mess!

Thank you in advance!


Kind regards,
Aleksei Kabedev

Attachment: Virt_particles_in_halfchains_COMs.tcl
Description: Tcl script

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