DGHYD
From Rizzo_Lab
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]
| 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 |
