Trajectory file formats

gorder is highly optimized to read XTC files as quickly as possible. If you have an XTC file or can generate one, it is recommended to use it. However, gorder also supports TRR and GRO trajectory file formats. You can use any of these files instead of an XTC trajectory, and gorder will automatically recognize the format based on the file extension.

gorder identifies the file format based on the file extension: .xtc for XTC files, .trr for TRR files and .gro for GRO files. Ensure that your trajectory file is named accordingly.

Note that if you want to specify the analysis time range using begin and end while providing a GRO trajectory, the file must contain simulation time and step information in the 'title' line, formatted as follows:

Some Arbitrarily Long Title (...) t= SIMULATION_TIME step= SIMULATION_STEP

For example:

System t= 100.00000 step= 5000