Abstract
Comparisons between methodologies are usually made by performing separated sampling simulations in conjunction with the corresponding estimator. Here, the accuracy and convergence of three typical approaches (WHAM, force integration, and FEP) for estimating the ion-pairing free energy in water are carefully examined in order to identify which estimator is the most efficient for a particular set of trajectories. The force integration is superior among these methods, whereas the FEP introduces relatively prominent uncertainty arising from the perturbed potential energy. The direct solute-solvent interaction term and the indirect solvent contribution accounting for the reorientation of non-spherically symmetric ions could be straightforwardly extracted using force integration and FEP.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
