Reference computational data: On the solubility of azodicarbonamide in water/DMSO mixtures: an experimental and computational study

List of compressed archives:All files contained in the archives were generated using GROMACS v2018.4, run in parallel mode on a multi-core cluster mounting both 2x Intel® Xeon® CPU E5-2650v2 @ 2.60GHz and 2x Intel® Xeon® CPU E5-2650v3 @ 2.3 GHz CPUs. 

1) FREE_ENERGY.tar Contains the full production runs for the evaluation of the solvation free energy of ADCA in water and DMSO obtained with the Bennet Acceptance Ratio (BAR) method as implemented in GROMACS. The whole directory content is included, with also the pre-equilibration runs.

2) MD trajectory archives

2-a) LIQUID.tar: ADCA liquid2-b) DMSO.tar: ADCA/DMSO solution roughly 0.5 M2-c) WATER.tar: ADCA/WATER solution roughly 0.5 M2-d) WDA.tar: ADCA-DMSO nandroplet embedded in water2-e) DD-WDA.tar: ADCA-DMSO nandroplet embedded in water, diluted DMSO down to roughly 2 %2-f) HD-WDA.tar: ADCA-DMSO nandroplet embedded in water, highly diluted DMSO down to roughly 0.2 %2-g) DWA.tar: ADCA-water nanodropet embdedded in DMSO

Each archive contains the following files, which refer to the production trajectories. This ensures that the computational results can be reproduced. 

-AZDCAR.mdp: input instructions-AZDCAR.top: topology-npt.gro: starting simulation box-md.trr: unformatted trajectory-md_noPBC*.gro: formatted trajectory in .gro format-md.log: formatted logfile for the MD run. -md.edr: undormatted energy logfile plus the other md* service files produced by the MD procedure.

All files in the following archives were generated using either Gaussian09 RevD.01 or Gaussian16 RevA.03, run on the same system specified above. 

3) Gaussian results

3-a) CC_vacuo.tar: CC conformer in vacuo3-b) CC_water.tar: CC conformer in water (SMD approach by Cramer & Truhlar)3-c) CC_dmso.tar: CC conformer in DMSO (SMD approach by Cramer & Truhlar)3-d) TT_vacuo.tar: TT conformer in vacuo3-e) TT_water.tar: TT conformer in water (SMD approach by Cramer & Truhlar)3-f) TT_dmso.tar: TT conformer in DMSO (SMD approach by Cramer & Truhlar)3-g) M_water.tar: M conformer in water (SMD approach by Cramer & Truhlar)3-h) M_dmso.tar: M conformer in DMSO (SMD approach by Cramer & Truhlar)

Warning: the M conformer is not stable in vacuo.

Each archive contains the corresponding I/O files (.com, .log), the checkpoint (.chk) and the wavefunction (.wfn).