[gmx-users] BD with Hydrodynamic interactions?

[Mark Abraham]

On 26/09/2011 11:59 PM, Sanku M wrote:
> 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.

The manual section of BD doesn't mention it, so very probably not.

Mark

>
> ------------------------------------------------------------------------
> *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
>
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> 70569 Stuttgart
>
> EMail: dommert at icp.uni-stuttgart.de <mailto:dommert at icp.uni-stuttgart.de>
> Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert 
> <http://www.icp.uni-stuttgart.de/%7Eicp/Florian_Dommert>
>
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