[gmx-users] Changing a quantity at each time step using a formula

[Mark Abraham]

Hi,

It's not clear what you intend to do to preserve neutrality, but you can
get charges to change incrementally over time with the slow-growth
free-energy perturbation code. Whether that's a useful model remains to be
seen...

Mark

On Mon, Jan 25, 2016 at 9:06 PM AshutoshAkshay Shah <ashah at aggies.ncat.edu>
wrote:

> Hello GROMACS users,
>
> I am simulating a graphene based supercapacitor. I want to change the
> charge of each particle at the electrode surface such that the voltage of
> the electrochemical cell remains constant. I know the formula to be used
> for this, but I have no idea how to implement it. I want to know where to
> write the code (if required) and in which file.
> Thanks!
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