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Updated readme
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Ladme committed Dec 18, 2024
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Expand Up @@ -23,7 +23,7 @@ gcenter -c system.gro -f trajectory.xtc -o output_trajectory.xtc
Usage: gcenter [OPTIONS] --structure <STRUCTURE> --output <OUTPUT>
Options:
-c, --structure <STRUCTURE>
-s, --structure <STRUCTURE>
Path to a gro, pdb, pqr, or tpr file containing the system structure. If a trajectory is also provided, the coordinates from the structure file are ignored.
-f, --trajectory [<TRAJECTORIES>...]
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[default: NaN]
-s, --step <STEP>
-t, --step <STEP>
Center and write only every <STEP>th frame of the trajectory to the output file.
This option is only applicable when trajectory file(s) is/are provided.
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