[gmx-developers] BD + Poisson-Boltzmann forces?

[Oliver Beckstein]

Hello,

I'd like to use Brownian dynamics with forces derived from the
Poisson-Boltzmann (PB) equation (similar to UHBD, for example). As far as
I know, Gromacs implements a BD integrator but the forces are straight
electrostatics. However, there are packages like MEAD which could provide
the PB potential grid to Gromacs.

Is anyone already working on the implementation of PB in Gromacs (perhaps
Vishal Vaidyanathan,
http://www.gromacs.org/pipermail/gmx-developers/2002-June/000236.html) ?  
Or how difficult would it be to implement in the BD electrostatic forces
derived from a potential grid (eg, supplied by MEAD)? Perhaps someone
could provide a very rough estimate for the time required to code
something like this? If it looks doable then I might attempt it. 

Cheers,
Oliver

-- 
Oliver Beckstein * oliver at bioch.ox.ac.uk
 http://indigo1.biop.ox.ac.uk/oliver/