Difference between revisions of "DGHYD"

From Rizzo_Lab
Jump to: navigation, search
(No difference)

Revision as of 17:24, 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 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