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 values for several compounds have been corrected since publication | + | Note: The experimental values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information. |
Revision as of 16:39, 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 values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information.
| 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 |
| Supplementary Information | 2014.11.20.supporting_for_web.revised.pdf |
