Implementation of the gmx potential '-symm' option

User discussions
1

GROMACS version: 2024.3
GROMACS modification: No

Hi,

I’m currently using the gmx potential function to calculate the electrostatic potential caused by ions across an interface. My simulation setup is such that the system is ideally symmetric around the center of the box, and I’m therefore using the -symm option.

In the documentation it simply says that “Option -symm symmetrizes the output around the center.”, but my question is: how is this symmetrization done?

The resulting potential profile is exactly symmetric around the center of the box so I’m suspecting that the symmetry is mathematically forced, for example by taking the potential values from the two halves of the box and then replace both with their average — that is just a guess to illustrate what I mean by my question.

Thanks in advance.

2

That’s indeed what the tool does.

3

Great, thank you.