GROMACS version:2020.2

GROMACS modification: No

Dear all,

I wonder what formula is used to calculate the dielectric constant by gmx current? Like the formula below?

GROMACS version:2020.2

GROMACS modification: No

Dear all,

I wonder what formula is used to calculate the dielectric constant by gmx current? Like the formula below?

Hi,

gmx dipoles is using the formula (you have reported) to calculate dielectric constant

gmx current is doing something more complex and it targets systems where you have a current (but I do not know the formula). You could have a look at the code.

For systems without current, I suggest to use gmx dipoles.

Best regards

Alessandra