After the minimization process, a heating and equilibration protocol was followed that includes first a heating up to 300 K at a rate of 1.5 K ps -1 under the NVT ensemble, followed by a simulation in the NPT ensemble in order to equilibrate density, both steps using the parameters already optimized by our group. After the equilibration protocol we started the so-called production stage, where in addition to the SHAKE algorithm used in the equilibration stage, which allows the integration time to be 2 fs, the hydrogen mass partitioning scheme was applied to use an integration time of 4 fs. In order to improve conformational sampling by using several molecular dynamics instead of a longer 36 one, we opted to obtain and analyze 4 MDs, each of 3 𝜇s.