An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package - researchr publication authors

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Shitanshu Bajpai, Brian K. Petkov, Muchen Tong, Charlles R. A. Abreu, Nisanth N. Nair, Mark E. Tuckerman. An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. Journal of Computational Chemistry, 44(28):2166-2183, 2023. [doi]

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