[gmx-developers] turning charges on/off

[Mark Abraham]

Jason de Joannis wrote:
> I wonder if it is possible to turn charges on and off during the course 
> of a simulation. Will PME still work? (I want to do monte carlo 
> mutations between different molecular species)

So long as your system is well-defined at each time step, why wouldn't 
PME work? That algorithm isn't dependent on previous steps.

Anyway, this sort of thing isn't implemented in gromacs, and I imagine 
would be a large amount of work to implement. Good luck!

Mark