step2frame

Utility for converting Gromacs XTC trajectory step numbers to frame numbers.

Installation

0. Install Rust
1. Clone or download the repository.
2. Navigate to the repository.
3. Build using cargo:

cargo build --release

4. A binary file step2frame will be built inside target/release/.

Using

./step2frame -s GRO/TPR/PDB_FILE -f INPUT_XTC_FILE(S) -o OUTPUT_XTC_FILE

Example:

./step2frame -s system.tpr -f md.xtc -o md_with_frame_numbers.xtc

step2frame will iterate through md.xtc and write a new trajectory file, md_with_frame_numbers.xtc, which will contain the same information as the original trajectory file, but the step numbers will be replaced with frame numbers.