Re: [ESPResSo-users] Brownian dynamics

[David Schwörer]

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
> Dubravska cesta 3
> 845 41 Bratislava, Slovak Republic [‡]
> tel: +421 2 3229 4321