[gmx-developers] turning charges on/off

[Jason de Joannis]

Quoting Mark Abraham <Mark.Abraham at anu.edu.au>:

> 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.
Well that is good news. I was thinking that there might be some kind of 
pme array initializations etc that depend on number of charges.
>
> 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
>
It shouldn't be that much work (hopefully). Just change the q-value and 
hopefully Gromacs picks up on that... I will look into it some more 
today.


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