minimum-image convention for collective variables in metadynamics

[lingsanliang]

Hi

We are looking at metadynamics simulations using VASP. For the interatomic distance collective variable in ICONST (https://www.vasp.at/wiki/index.php/ICONST ), can I check whether the minimum-image convention is considered during the simulation for periodic systems?

Many thanks!

Jon

[martin.schlipf]

The minimum image convention is implemented for orthorhombic cells. It will not be switched off for cells of other symmetry, so if the lattice vectors have angles close to 90 degree, you can expect this to work, too.