Trajsplit

Split Gromacs TRR and CPMD energy files.

To install:

• git clone this repo locally
• navigate to the directory
• run pip install .

To run type trajsplit <input_file>

Input file format:

• Space separated list of paths of TPR/TRR files
• Space separated list of paths of CPMD energy files
• Number of output files required
• Suffix for output TRR file names
• Suffix for output CPMD energy file

Example:

md1/md1.tpr md1/md1.trr md2/md2.trr md3/md3.trr
md1/ENERGIES md2/ENERGIES md3/ENERGIES
1000
traj
ENERGIES

This will result in 1000 TRR and ENERGIES files each, with equally distributed frames.