3.6. Prediction of molecular properties using SMA-MD: solvation free energy Finally, after finding great agreement between SMA-MD and RE in the previous analyses, we illustrate how the equilibrium ensembles generated by SMA-MD could be used for downstream tasks by estimating solvation free energies. We use the improved Generalized Born model (GB-Neck2) available in OpenMM and experimentally validated with the GAFF force field in previous work . We set an effective number of samples threshold of 100. Details are available in the Appendix 9.13. Results in Figure (right) show remarkable agreement between the two methods.