Post-transition state trajectories and transition state structures of 4+2/6+4 cycloadditions | BGAN-EPS outputs

<p>dataset.zip and log.zip are the dataset and outputs for the bidirectional generative adversarial network - entropic path sampling (BGAN-EPS). The source code can be found at https://github.com/rshin1209/bgan_eps.</p> <p>dataset.zip includes post-TS trajectories (xyz format) and transition state structures (pdb format) for the following 4+2/6+4 cycloadditions:</p> <ul> <li>Diene/triene cycloaddition (i.e., dta)</li> <li>Tethered-diene/triene cycloaddition (i.e., dtb)</li> <li>NgnD-catalyzed Diels&ndash;Alder reaction (i.e., ngnd)</li> <li>SpnF-catalyzed Diels&ndash;Alder reaction (i.e., spnf)</li> </ul> <p>dataset.zip can be unzipped and directly used for the BGAN-EPS method.</p> <p>XXX_r2p_1 refers to 4+2-adduct and XXX_r2p_2 refers to 6+4-adduct.</p> <p>log.zip includes outputs of the BGAN-EPS for the above 4+2/6+4 cycloadditions. The graphing for entropic profiles and entropy decomposition analysis can also be found at Git Hub link.</p>