DGHYD
From Rizzo_Lab
Revision as of 16:24, 20 November 2013 by Rizzo (talk | contribs) (Free Energy of Hydration Test-set moved to DGHYD)
The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions, and 11 monatomic ions as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1]
Note: The experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication.
| Charge Model | Filename |
|---|---|
| AM1-BCC (N=502) | supporting.am1bcc.mol2 |
| AM1-CM2 (N=502) | supporting.am1cm2.mol2 |
| CHELPG (N=502) | supporting.chelpg.mol2 |
| Gasteiger (N=502) | supporting.gast.mol2 |
| MMFF94 (N=502) | supporting.mmff94.mol2 |
| MSK (N=502) | supporting.msk.mol2 |
| PM3-CM2 (N=502) | supporting.pm3cm2.mol2 |
| RESP (N=502) | supporting.resp.mol2 |
| Monoatomics (N=11) | supporting.monoatomics.mol2 |
