Atom coordinates in triclinic simulation boxes

LAMMPS LAMMPS Mailing List Mirror
1

I have two question on the atom coordinates in triclinic simulation boxes which I could not resolve using the documentation and the mailing lists.

(1) If I use or output atom coordinates (e.g. in a compute command or a dump command) in a triclinic simulation box, are these coordinates given in an orthogonal basis or in the triclinic non-orthogonal basis?

(2) Similarly, are the center-of mass coordinates given back from a fix rigid command in a triclinic simulation box given with respect to an orthogonal basis or with respect to the triclinic non-orthogonal basis?

Thanks very much for your help.

Best wishes,

Denis

2

Dear all,

I have two question on the atom coordinates in triclinic simulation boxes
which I could not resolve using the documentation and the mailing lists.

(1) If I use or output atom coordinates (e.g. in a compute command or a dump
command) in a triclinic simulation box, are these coordinates given in an
orthogonal basis or in the triclinic non-orthogonal basis?

orthogonal.

(2) Similarly, are the center-of mass coordinates given back from a fix
rigid command in a triclinic simulation box given with respect to an
orthogonal basis or with respect to the triclinic non-orthogonal basis?

orthogonal as well.