[Fwd: Re: [gmx-users] BD with Hydrodynamic interactions?]

[Dommert Florian]

-------- Forwarded Message --------
From: Sanku M <msanku65 at yahoo.com>
Reply-to: Sanku M <msanku65 at yahoo.com>
To: Dommert Florian <dommert at icp.uni-stuttgart.de>
Subject: Re: [gmx-users] BD with Hydrodynamic interactions?
Date: Mon, 26 Sep 2011 04:07:38 -0700 (PDT)

> I did not mean lattice boltzmann by BD. > By BD I meant Brownian
Dynamics. In general, for accuracy in dynamics, > one uses  hydrodynamic
interaction in brownian dynamics simulation. I > was wondering whether
hydrodynamic interaction is invoked in gromacs  > implementation of
brownian dynamics simulation. 
Please keep correspondence on the mailing list. So how do want to
include hydrodynamic interactions into BD ? I think the
Lattice-Boltzmann method is a way to do this isn't it ?

/Flo


________________________________________________________________________

From: Dommert Florian <dommert at icp.uni-stuttgart.de>
To: Sanku M <msanku65 at yahoo.com>; Discussion list for GROMACS users
<gmx-users at gromacs.org>
Sent: Monday, September 26, 2011 3:38 AM
Subject: Re: [gmx-users] BD with Hydrodynamic interactions?

On Sun, 2011-09-25 at 14:03 -0700, Sanku M wrote: 
> Hi,
>  I was wondering whether BD simulation integrator in Gromacs also
> have option of including hydrodynamic interactions.

Hello,

I do not think, that Gromacs has something like Lattice-Boltzmann
implemented so far. Furthermore you would need a momentum-conserving
method for the calculation of the electrostatic forces, which is not
given with the analytical differentiation of SPME, that conserves only
energy and not momentum.

/Flo

> Sanku
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-- 
Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658




-- 
Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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