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Updated: May 7, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Umbrella Sampling Workflows for Fast-Converging PMF Calculations without Artificial WHAM Constraints

Bjarne Feddersen1, Philip C Biggin1

  • 1Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, University of Oxford, South Parks Road, OxfordOX1 3QU, U.K.

Journal of Chemical Theory and Computation
|May 6, 2026
PubMed

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