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Re: [ESPResSo-users] Brownian dynamics
From: |
David Schwörer |
Subject: |
Re: [ESPResSo-users] Brownian dynamics |
Date: |
Thu, 17 Dec 2015 22:27:26 +0000 |
User-agent: |
Mozilla/5.0 (X11; Linux i686; rv:38.0) Gecko/20100101 Thunderbird/38.3.0 |
Hi,
Together with the Stokesian Dynamics integrator I implemented a BD
integrator as well.
It should work, if you compile with the SD enabled, you should be able
to use
part 0 pos 0 0 0
setmd time_step 0.1
setmd sd_visc 1
setmd sd_radius 1
integrate_sd 1
puts [part 0 print pos]
If you cannot meet the requirements for SD (CUDA etc.), I could try to
patch it, that BD can be compiled without SD.
Kind Regards,
David
On 12/17/2015 01:20 PM, Dudo wrote:
> Hi,
>
> please, is there a project or a feature of Espresso running Brownian
> dynamics?
> I figured out, that just setting mass to zero doesn't work :-)
> In the integrator (integrate.cpp) there is also velocity scaling which
> goes
> to infinity with the mass zero..
>
> Kind regards,
> Dusan
>
> --
> _____________________
> Faculté de biologie et de médecine
> Center for Integrative Genomics
> GENOPODE UNIL-SORGE
> Université de Lausanne
> CH1015 Lausanne, Suisse [+]
>
> RG: https://www.researchgate.net/profile/Dusan_Racko
> Scholar: https://goo.gl/oRVrGV
>
> Polymer Institute of the Slovak Academy of Sciences
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