[gmx-users] BD with Hydrodynamic interactions?
dommert at icp.uni-stuttgart.de
Mon Sep 26 10:38:41 CEST 2011
On Sun, 2011-09-25 at 14:03 -0700, Sanku M wrote:
> I was wondering whether BD simulation integrator in Gromacs also
> have option of including hydrodynamic interactions.
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.
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Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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