README for 6ring coordinates

Purpose :

This repository contains coordinates for six-membered rings.

Files :

  • PDB coordinates for canonical conformer positions of cyclohexane and glucose.

  • Select PDB coordinates extracted from FEARCF simulations. These were then optimised with various semi-empirical methods and DFT (these optimised structure not shown here) as per Figure 5 and Table 5.

Reference :

{barnett2010ring, title={Ring puckering: a metric for evaluating the accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB carbohydrate QM/MM simulations}, author={Barnett, Christopher B and Naidoo, Kevin J}, journal={The Journal of Physical Chemistry B}, volume={114}, number={51}, pages={17142--17154}, year={2010}, publisher={American Chemical Society} }