2.9.1. Average Potential Energy of System

The average potential energy of Rv1636 and Rv1636\_*β*-amyrin complex were monitored to ensure that the system was equilibrated. A constant fluctuation for each system at constant temperature (298 K) and pH (7.0), indicated a steady and accurate MD simulation. The average potential energy of *Rv1636* was <sup>−</sup>0.061205 <sup>×</sup> <sup>10</sup><sup>7</sup> kJ/mol and for the Rv1636\_*β*-amyrin complex it was <sup>−</sup>1.48416 <sup>×</sup> <sup>10</sup><sup>7</sup> kJ/mol.
