[gmx-developers] turning charges on/off
Mark.Abraham at anu.edu.au
Fri Oct 20 03:29:52 CEST 2006
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!
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