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ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.
Haochuan Chen
Haohao Fu
Xueguang Shao
Christophe Chipot
Wensheng Cai
Published in:
J. Chem. Inf. Model. (2018)
Keyphrases
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free energy
molecular dynamics
fixed point
belief propagation
image segmentation
upper bound
high performance computing
support vector
data analysis
lower bound
data collection