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Re: [ESPResSo-users] Doubt regarding self propulsion and diamond lattice

From: Joost de Graaf
Subject: Re: [ESPResSo-users] Doubt regarding self propulsion and diamond lattice
Date: Thu, 27 Oct 2016 09:58:01 +0100

Dear Nairhita,

Concerning your question #1. If you want to specify the initial direction of self-propulsion, you'll need to specify the particle's intitial orientation (default is along the z-axis) using the quaterions. Internally, the algorithm moves the particle along its own 'internal' axis, which is the one that coincides with the z-axis at time t=0, unless you change that. No rotation is involved in the propulsion, unless you also thermalize the system (Langevin or LB thermostat), in which case the particle reorients due to Brownian motion, or if you have some external torques imposed. Self-propelled particles can reorient when you use a lattice-Boltzmann fluid and several coupling points, due to 'hydrodynamic torques'. I hope that answers your question.

Best Wishes,


On 27 October 2016 at 06:17, Nairhita Samanta <address@hidden> wrote:
Hi all!

I have few questions regarding the self propulsion and diamond lattice feature in Espresso.

1. If I want the particle to be self propelled, do I need to specify any quaternion? I have noticed even without mentioning any quaternion, the particle moves fast. In that case what actually happens? Is there any rotation involved in propulsion then?

2. In case one uses a Diamond lattice, then can there be more than one lattice in the system? And Is there any upper limit on the number of monomers can be used per chain as the polymer breaks if the chain has say around 50/60 monomers.

Thanking you.

With regards,

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