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

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.

dataset.zip includes post-TS trajectories (xyz format) and transition state structures (pdb format) for the following 4+2/6+4 cycloadditions:

Diene/triene cycloaddition (i.e., dta)

Tethered-diene/triene cycloaddition (i.e., dtb)

NgnD-catalyzed Diels–Alder reaction (i.e., ngnd)

SpnF-catalyzed Diels–Alder reaction (i.e., spnf)

dataset.zip can be unzipped and directly used for the BGAN-EPS method.

XXX_r2p_1 refers to 4+2-adduct and XXX_r2p_2 refers to 6+4-adduct.

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.