A brief summary of the folder contents is given below, which contain specific README files for that experiment.
This summary is written on the basis that the reader is familiar with the manuscript/SI.
(1) FF Parameterisation
BondedTerm_Optimisations - all relevant files for bonded term optimisation.
Partial_Charge_Optimisations - all relevant files for PC optimisation.
(2) Specific Dynamic Studies
AME_study - all files for AME evaluations.
ANI_DFT_study - all files for ANI calcs and DFT optimisations.
MD_study - Multimolecule MD studies for rho/lambda/eta evaluations and SASA calcs.
SingleMoleculeStudies - Singlemolecule MD studies for rho/lambda/eta comparison to multimolecule.
(3) Specific Investigations
PhiPsiAnalysis - Relevant trajectories for phi/psi/lambda investigation.
HelicalData - Data for helical fragment MD simulations.
Hamish W.A. Swanson (30.10.2023)