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Re: [ESPResSo-users] Rigid Bond

From: Dudo
Subject: Re: [ESPResSo-users] Rigid Bond
Date: Sun, 21 Jan 2018 23:18:33 +0100

Hi Amir,

I tried to work with the rigid bond potential but it really crashes a lot.
A better way is to set a very strong bond potential, with force constant 100-1000.
But this would also reduce your time step.

Kind regards,

On Sun, Jan 21, 2018 at 10:43 PM, Amir Khosravani <address@hidden> wrote:
Dear ESPResSo users,
I want to simulate a polymer with nearly constant length. The polymer experiences some large forces so I need almost rigid bonds to simulate it. The first idea is using a harmonic bond with large stiffness, and the second is using a combination of Weeks-Chandler-Andersen potential and FENE with large stiffness. But when I was reading the user guide documentation I founded there is a rigid bond potential in Espresso. My question is about 3 parameters which this potential need. Can you tell me a little bit about this potential, parameters, and efficiency of that? Is this potential faster than those two initial ideas? Because the speed of simulation is important in my work. It would be my pleasure if you have any other suggestion?

Best regards,

Amir Khosravanizadeh   

Faculté de biologie et de médecine
Center for Integrative Genomics
Université de Lausanne
CH1015 Lausanne, Suisse [+]

Polymer Institute of the Slovak Academy of Sciences
Dubravska cesta 3
845 41 Bratislava, Slovak Republic []
tel: +421 2 3229 4321

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