Format

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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