From Rizzo_Lab
Jump to: navigation, search

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