Data for LogP toluene/water SAMPL9 challenge

Data for reproducing nonequilibrium fast growth (NE-FG) blind predictions
of the toluene/water partition coefficients with the s/w ORAC6.1 
(www1.chim.unifi.it/orac) 

This archive contains the following directories:

lib-631Gd    ->  GAFF2 ORAC top-par with 6-31Gd charges 
lib-am1bcc   ->  GAFF2 ORAC top-par with am1bcc charges 
pdb              ->  PDB structures of the compounds and solvents  
work-am1-bcc ->  work data with AM1-BCC charge set
work-6-31Gd   ->  work data with HF/6-31Gd charge set
bin                   ->  ancillary scripts (see README inside) 

LogP-analysis ->  analysis of all SAMPL9 LogP submissions
                              (see README in the directory for details)