ghbfix-training

Supplementaries for 'Automatic learning of hydrogen-bond fixes in an AMBER RNA force field'

Directory contains:

setups for the simulations performed using PLUMED as well as the new colvar GHBFIX.cpp in the 'plumed-nest' directory
All analysis scripts needed to produce results published in this study
Produced results will be saved within the data_produced directory
Content of data_loaded directory has to be downloaded from https://zenodo.org/record/5851199

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Name		Name	Last commit message	Last commit date
Latest commit History 19 Commits
data_loaded		data_loaded
data_produced		data_produced
plumed-nest		plumed-nest
.DS_Store		.DS_Store
README.md		README.md
Supplementaries_CVObservables.ipynb		Supplementaries_CVObservables.ipynb
Supplementaries_CVSystems.ipynb		Supplementaries_CVSystems.ipynb
Supplementaries_CVTrajectory.ipynb		Supplementaries_CVTrajectory.ipynb
Supplementaries_CVTrajectory_PrepareBlocks.ipynb		Supplementaries_CVTrajectory_PrepareBlocks.ipynb
Supplementaries_ComputeErrorsAndPopulations.ipynb		Supplementaries_ComputeErrorsAndPopulations.ipynb
Supplementaries_FavoringInteractionsFigures.ipynb		Supplementaries_FavoringInteractionsFigures.ipynb
Supplementaries_FitYourself.ipynb		Supplementaries_FitYourself.ipynb
Supplementaries_GetParameters.ipynb		Supplementaries_GetParameters.ipynb
Supplementaries_IndivParam0.ipynb		Supplementaries_IndivParam0.ipynb