File Formats

.xyz files

Splash expects a specific standard for .xyz files, and will exit with an error message if this standard is not followed.

A .xyz file should be formatted as follows

.xyz file format supported by nimbus_splash

 NUMBER OF ATOMS (INTEGER)
 COMMENT LINE (CAN BE EMPTY)
 ATOMLABEL1 XCOORD YCOORD ZCOORD
 ATOMLABEL2 XCOORD YCOORD ZCOORD
 ATOMLABEL3 XCOORD YCOORD ZCOORD
 ...

Where the atom label consists only of letters, and all coordinates are in Angstrom.