Validation of buildH on a CHARMM36 POPC trajectory

This Zenodo archive contains all the files used for validating the program buildH (https://github.com/patrickfuchs/buildH and https://zenodo.org/record/4676218). This validation was conducted in August 2019.
buildH reconstructs hydrogens from a united-atom trajectory and calculates the order parameter on each reconstructed C-H bond. To validate whether buildH works, we took an all-atom trajectory (generated with the CHARMM36 force field), removed the hydrogens and reconstructed them with buildH. Then we compared the reconstruction and the order parameter values calculated with buildH to the real ones from the all-atom trajectory. All files used for the validation can be found in "CHARMM36_POPC_validation_full_files.tgz".

The report of this validation can be found in the file "report_buildH.pdf". The "README.md" file gives additionnal details.