[gmx-users] simulating chemical reactions

[gfunch]

Hi,
Please excuse my ignorance as I am a complete newbie at MD simulations.

I am interested in simulating the 'gross' reaction of molecules in a
(more-or-less aqueous) medium.
Basically, I will have a number of 'A' molecules and some 'B'
molecules. I would like to create 'C' molecules when 'A' and 'B' get
within a certain distance of each other and depending upon a
probability related to the reaction rate. I would like 'A', 'B', and
'C' molecules to be able to diffuse through the medium and would also
like the ability to put certain immobile 'obstacles' in the medium.

I plan to ignore the atomic constituents of each molecule, and model
each molecule as a particle with a certain size, shape, and charge.

I can build a Monte Carlo simulation to simulate this scenario to some
extent, but was wondering if I can use Gromacs to provide a platform
that I can use to develop more sophisticated and accurate simulations.

I'd appreciate any advice you can give me.

Thanks.

Best Regards,
gyro