Difference between revisions of "DGHYD"
From Rizzo_Lab
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and 11 monatomic ions as described in Rizzo et al. ''JCTC'' '''2006''' 2 (1), 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | and 11 monatomic ions as described in Rizzo et al. ''JCTC'' '''2006''' 2 (1), 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | ||
| − | Note: The experimental free energy of hydration data for | + | Note: The experimental free energy of hydration data for several compounds have been corrected since publication. |
Revision as of 16:31, 20 November 2013
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 several compounds have 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 |
