Format

The format keyword is a required keyword in the input file. It determines the extension and format of the trajectory file to be read by DoSPT.

Summary

Summary for format keyword

Required/optional	Type	Accepted values	Default	See also
Required	String	gro, xyz	n/a	Input file, trajectory file

Accepted values

Accepted values

Value	Description	See also
gro	Selects Gromacs format and file extension for trajectory file.	See sample traj.gro for details.
xyz	Selects XYZ format and file extension for trajectory file.	See sample traj.xyz for details.

Example

format = gro