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)