Difference between revisions of "DGHYD"
From Rizzo_Lab
| Line 1: | Line 1: | ||
| − | The following files contain 11 monoatomic and 502 polyatomic small molecules with 8 distinct partial charge models as described in Rizzo et al. ''JCTC'' '''2006''' 2 (1), 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] | + | The following files contain 11 monoatomic and 502 polyatomic small molecules with 8 distinct partial charge models as described in Rizzo et al. ''JCTC'' '''2006''' 2 (1), 128-139 [http://pubs.acs.org/doi/abs/10.1021/ct050097l] Note: Experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication. |
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%" | {| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%" | ||
Revision as of 17:22, 19 November 2013
The following files contain 11 monoatomic and 502 polyatomic small molecules with 8 distinct partial charge models as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1] Note: Experimental free energy of hydration data for compound 253 (hexafluoropropene) has been corrected since publication.
| Charge Model | Filename |
|---|---|
| AM1-BCC | supporting.am1bcc.mol2 |
| AM1-CM2 | supporting.am1cm2.mol2 |
| CHELPG | supporting.chelpg.mol2 |
| Gasteiger | supporting.gast.mol2 |
| MMFF94 | supporting.mmff94.mol2 |
| Monoatomics | supporting.monoatomics.mol2 |
| MSK | supporting.msk.mol2 |
| PM3-CM2 | supporting.pm3cm2.mol2 |
| RESP | supporting.resp.mol2 |
