Robert S. Paton and Jonathan M. Goodman

Results for the S22 data set

Chart 1: Interactive version

Summary of results
Energies of monomers, complexes and RMS errors in geometry

Results for the JSCH-2005 data set

Chart 2: Interactive version

Summary of results
Energies of monomers, complexes and RMS errors in geometry

Macromodel (*dat) input files for the S22 data set

Sub-group 1: H-bonded complexes
Sub-group 2: Dispersion complexes
Sub-group 3: Mixed complexes

Macromodel (*dat) input files for the JSCH-2005 data set

Sub-group 1: H-bonded bases
Sub-group 2: Interstrand bases
Sub-group 3: Stacked bases
Sub-group 4: Amino acids

(Input files contain atom type and bond order information used)

Electronic Supplementary material for article:
R. S. Paton and J. M. Goodman J. Chem. Inf. Model. 2009, 49, 944-955. DOI: 10.1021/ci900009f