[gmx-users] BD with Hydrodynamic interactions?

[Sanku M]

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.


________________________________
From: Sanku M <msanku65 at yahoo.com>
To: Dommert Florian <dommert at icp.uni-stuttgart.de>
Sent: Monday, September 26, 2011 6:07 AM
Subject: Re: [gmx-users] BD with Hydrodynamic interactions?


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.


________________________________
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

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