Molecular Dynamics Simulations of poly(caprolactone) chains of multiple molecular weights in vacuum and in water. The L-OPLS force field was used and the files are in Gromacs format. Detailed description of the preparation procedure and the simulation details is included in added supp_info.pdf file, which was revised and a new version was added as sup_info_revised.pdf. In this new version, 2 more data sets were incorporated into Fig.S1, which fully support the previously driven conclusions.