Free energy reconstruction from steered dynamics without post-processing
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Publication:2638241
DOI10.1016/j.jcp.2010.06.003zbMath1202.82061arXiv1001.2039MaRDI QIDQ2638241
Mihai-Cosmin Marinica, Manuel Athènes
Publication date: 15 September 2010
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1001.2039
Monte Carlo method; statistical thermodynamics; molecular simulation; computer chemistry; free-energy calculations
82C31: Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics
82B30: Statistical thermodynamics
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