Data for LogP toluene/water SAMPL9 challenge
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资源简介：
Data for reproducing nonequilibrium fast growth (NE-FG) blind predictions<br> of the toluene/water partition coefficients with the s/w ORAC6.1 <br> (www1.chim.unifi.it/orac) This archive contains the following directories: lib-631Gd -> GAFF2 ORAC top-par with 6-31Gd charges <br> lib-am1bcc -> GAFF2 ORAC top-par with am1bcc charges <br> pdb -> PDB structures of the compounds and solvents <br> work-am1-bcc -> work data with AM1-BCC charge set<br> work-6-31Gd -> work data with HF/6-31Gd charge set<br> bin -> ancillary scripts (see README inside) LogP-analysis -> analysis of all SAMPL9 LogP submissions<br> (see README in the directory for details)<br>
创建时间：
2023-01-26
