MD and metadynamics input files for "First Water-to-Ligand Substitution Dictates Co2+/Ni2+ Extraction Selectivity"
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资源简介：
This repository contains input files for molecular dynamics simulations and well-tempered metadynamics used in the manuscript "First Water-to-Ligand Substitution Dictates Co2+/Ni2+ Extraction Selectivity".
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Zenodo创建时间：
2026-01-02
