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Re: [ESPResSo-users] Limited number of virtual particles

From: Owen Hickey
Subject: Re: [ESPResSo-users] Limited number of virtual particles
Date: Fri, 5 Jun 2015 16:36:06 +0200

Hey Aleksei,

The issue is not actually virtual sites but the analysis routines. The
specific relate to memcpy versus

The following code should work now and soon be in the master:

For calculating the structure factor I would actually recommend
dumping out blockfiles of all the particle coordinates and writing
your own analysis routines in say python. Especially since you are
dealing with polymers and a static property, you should get decent
results without having to write out the particle coordinates very

Happy simulating :)


On Thu, Jun 4, 2015 at 1:29 PM, Aleksei Kabedev
<address@hidden> wrote:
> 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

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