IMPORTANT NOTE: It is possible to lose atoms with this command. E.g. by changing the box without remapping the atoms, and having atoms -end up outside of non-periodic boundaries. It is also possible when -remapping atoms to put them (nearly) on top of each other which will -lead to bad dynamics. E.g. by converting a boundary from non-periodic -to periodic. +end up outside of non-periodic boundaries. It is also possible to +alter bonds between atoms straddling a boundary in bad ways. E.g. by +converting a boundary from periodic to non-periodic. It is also +possible when remapping atoms to put them (nearly) on top of each +other. E.g. by converting a boundary from non-periodic to periodic. +All of these will typically generate error messages or lead to bad +dynamics.
IMPORTANT NOTE: The simulation box size/shape can be changed by arbitrarily large amounts by this command. This is not a problem, diff --git a/doc/change_box.txt b/doc/change_box.txt index af0f8010c1..8c222e9cc5 100644 --- a/doc/change_box.txt +++ b/doc/change_box.txt @@ -94,10 +94,13 @@ new owning processors. IMPORTANT NOTE: It is possible to lose atoms with this command. E.g. by changing the box without remapping the atoms, and having atoms -end up outside of non-periodic boundaries. It is also possible when -remapping atoms to put them (nearly) on top of each other which will -lead to bad dynamics. E.g. by converting a boundary from non-periodic -to periodic. +end up outside of non-periodic boundaries. It is also possible to +alter bonds between atoms straddling a boundary in bad ways. E.g. by +converting a boundary from periodic to non-periodic. It is also +possible when remapping atoms to put them (nearly) on top of each +other. E.g. by converting a boundary from non-periodic to periodic. +All of these will typically generate error messages or lead to bad +dynamics. IMPORTANT NOTE: The simulation box size/shape can be changed by arbitrarily large amounts by this command. This is not a problem,