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OL20.1 : Archive (experiment, simulation, scripts) pertaining to our force-field work on saturated haloalkanes from C1 to C10
- Reference to be cited for this material: M.P. Oliveira, M. Andrey, S.R. Rieder, L. Kern, D.F. Hahn, S. Riniker, B.A.C. Horta and P.H. Hünenberger. Systematic optimization of a fragment-based force eld against experimental pure-liquid properties considering large compound families: Application to the saturated haloalkanes. J. Chem. Theory. Comput., XXX, XX, XXXX-XXXX
- The file labelled version 1 correspond exactly to the material of the published article
- Contents of the archive and remarks: see README file in the archive!
KA20.1 : Archive (experiment, simulation, scripts) pertaining to our force-field work on cross-solvation free energies for 25 compounds.
- Reference to be cited for this material: S. Kashefolgheta, M.P. Oliveira, S.R. Rieder, B.A.C. Horta, W.E. Acree Jr. and P.H. Hünenberger. Evaluating classical force fields against experimental cross-solvation free energies. J. Chem. Theory. Comput., XXX, XX, XXXX-XXXX
- The file labelled version 1 correspond exactly to the material of the published article
- Contents of the archive and remarks: see README file in the archive!
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