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free energy surfaces

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2 results in Keywords: free energy surfaces

Theoretical and Computational Chemistry

From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-based Potentials

Frédéric Célerse, Matthew Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

Version 1 posted 06 December 2023

115

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Physical Chemistry

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

Shitanshu Bajpai, Brian Petkov, Muchen Tong, Charlles Abreu, Nisanth Nair, Mark Tuckerman

Version 1 posted 30 March 2023

861

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