Trajectory
Trajectory import/export
Import
File Types
| Keyword |
Description |
xyz |
Appended XMol-style xyz coordinates. Line 1 contains the number of atoms N. Line 2 contains a title string. The next N lines contain “element rx ry rz”. This format is repeated for each frame. |
Options
| Keyword |
Arguments |
Default |
Description |
Export
File Types
| Keyword |
Description |
xyz |
Appended XMol-style xyz coordinates. Line 1 contains the number of atoms N. Line 2 contains a title string. The next N lines contain “element rx ry rz”. This format is repeated for each frame. |
xyzExt |
Extended XMol-style xyz coordinates. Mostly identical to xyz, but with two additional columns appended to the line for each atom. These columns contain first the index of the atom within the molecule, followed by the atom type |