Quick Reaction Coordinate using Python
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Updated
Jun 23, 2024 - Python
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reaction-coordinate
Here are 3 public repositories matching this topic...
Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at
statistics dynamics molecular pmf free-energies mbar reaction-coordinate weighted-histogram-analysis
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Jun 27, 2018 - Python
Simulation of block copolymer escape dynamics using a bead-spring model with Monte Carlo and forward-flux sampling. Includes free-energy profiling via umbrella sampling and escape rate estimation from micelle cores.
statistical-mechanics computational-physics monte-carlo-simulation stochastic-processes umbrella-sampling molecular-modeling self-consistent-field-theory reaction-coordinate polymer-dynamics block-copolymer forward-flux-sampling free-energy-profile escape-rate
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Updated
May 25, 2025 - Python
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