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Re: [ESPResSo-users] Brownian dynamics in espresso
From: |
Henri |
Subject: |
Re: [ESPResSo-users] Brownian dynamics in espresso |
Date: |
Wed, 06 Dec 2017 10:43:18 +1300 |
Dear Hender,
The Brownian dynamics integrator was removed at some point because the
implementation was
architecturally flawed. The main integration loop had been duplicated and
diverged that far, that
certain features which had been implemented later were not forwarded to BD and
thus not available.
Hence, the decision was made to completely remove BD (which was interwoven with
Stokesian Dynamics).
https://github.com/espressomd/espresso/pull/1094
Apparently Theo Tanygin is currently preparing a reimplementation of BD but it
is unlikely that it
will be included in the upcoming 4.0 release.
https://github.com/espressomd/espresso/issues/1360
Cheers, Henri
On Tue, 2017-12-05 at 22:09 +0100, Hender Lopez wrote:
> Hi all,
>
> Searching in the archive of the mailing list I see that at some point
> there was an implementation of Brownian Dynamics in Espresso (at least
> in the developer version). Is this implementation still available (I
> haven't found it)?
>
> Thanks in advance for your help.
>
> Best,
>
> Hender
>