Difference between revisions of "Sample traj.xyz"
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| − | A | + | A <code>traj.xyz</code> [[trajectory file]] should adhere to the following convention: |
Number_of_atoms | Number_of_atoms | ||
Name_or_comment | Name_or_comment | ||
| − | Atom_name_1 posx posy posz | + | Atom_name_1 posx posy posz (velx vely velz) |
| − | Atom_name_2 posx posy posz | + | Atom_name_2 posx posy posz (velx vely velz) |
... | ... | ||
| − | Atom_name_nat posx posy posz | + | Atom_name_nat posx posy posz (velx vely velz) |
| − | Where the units for positions are Angstrom. | + | Where the units for positions are Angstrom and the units for velocities (which are optional if you use the <code>[[estimate_velocities]] = .true.</code> option) are Angstrom/fs. |
| − | + | For a 100-molecule TIP4P water system (including dummy atoms) this looks something like this (without velocities): | |
| − | |||
| − | For a 100-molecule TIP4P water system (including dummy atoms) this looks something like this: | ||
400 | 400 | ||
Latest revision as of 13:11, 29 May 2019
A traj.xyz trajectory file should adhere to the following convention:
Number_of_atoms Name_or_comment Atom_name_1 posx posy posz (velx vely velz) Atom_name_2 posx posy posz (velx vely velz) ... Atom_name_nat posx posy posz (velx vely velz)
Where the units for positions are Angstrom and the units for velocities (which are optional if you use the estimate_velocities = .true. option) are Angstrom/fs.
For a 100-molecule TIP4P water system (including dummy atoms) this looks something like this (without velocities):
400 Water OW 7.50 8.43 5.11 HW1 6.76 8.30 4.53 HW2 7.96 9.19 4.76 MW 7.47 8.51 4.99 OW 5.95 4.22 0.07 HW1 6.69 4.82 0.12 HW2 6.18 3.63 -0.65 MW 6.08 4.22 -0.02 . . . OW 2.70 8.23 4.53 HW1 2.47 7.54 3.91 HW2 1.92 8.35 5.07 MW 2.57 8.16 4.52
