Calculations of potential of mean force: application to ion-pairs and host–guest systems
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DOI: 10.1080/00268976.2018.1442593
Abstract: ABSTRACT We report the calculation of the potential of mean force (PMF) of different types of associations by various techniques: two no biased methods (thermodynamic integration and finite difference thermodynamic integration), a constraint biased technique… read more here.
Keywords: calculations potential; force application; mean force; ion ... See more keywords