Improving the Computational Efficiency of the Adaptive Biasing Force Sampling by Leveraging the Telescopic-Solvation Scheme
Diship Srivastava,
Niladri Patra
Abstract:The number of solvent molecules present in the system during molecular dynamics is the balancing act between the need to remove the boundary effects present in the system and the computational cost. Application of the telescopic-solvation box scheme during the estimation of the potential of mean force (PMF) can be advantageous in situations where the contribution of solvent far from the site of interest toward the whole PMF is negligible, as previously demonstrated in the case of adaptive steered molecular dyn… Show more
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