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Re: [ESPResSo] Restarting a simulation with clusters of particles
From: |
Olaf Lenz |
Subject: |
Re: [ESPResSo] Restarting a simulation with clusters of particles |
Date: |
Thu, 03 Apr 2008 12:42:17 +0200 |
User-agent: |
Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv:1.8.1.12) Gecko/20080227 Thunderbird/2.0.0.12 Mnenhy/0.7.5.666 |
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Hi!
Lorenzo Isella wrote:
> I save what I call unfolded positions of the particles (which are
> outside the box) and use them as an input for simulations 2 (which has
> the same periodic box as computational domain).
> Well, in this case I see an unphysical fragmentation of the aggregate
> ever since the beginning of simulation 2.
> However, if I start simulation 2 with the same output of simulation 1,
> but this time folded inside the box, then everything goes fine.
This is strange. As far as I understand, both versions should do the
same - if you set the system size before setting the particle coordinates.
The fragmentation you refer to, does that mean that the coordinates of
the particles in sim 2 are modified directly after you load them? Or
only after the simulation ran for a while? Or when does the
fragmentation occur?
Olaf
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