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Re: [ESPResSo-users] Brownian dynamics in espresso

From: Hender Lopez
Subject: Re: [ESPResSo-users] Brownian dynamics in espresso
Date: Wed, 6 Dec 2017 10:26:37 +0100

Dear Henri,

Thanks for your quick reply and detailed explanation.



On Tue, Dec 5, 2017 at 10:43 PM, Henri <address@hidden> wrote:
> 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).
> 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.
> 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

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