16 lines
705 B
Markdown
16 lines
705 B
Markdown
# Python module for adaptive umbrella sampling
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This module can be used to perform adaptive umbrella sampling of a multi-dimensional potential of mean force. The
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algorithm involves::
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1) calculate the free energy landscape
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2) Among existing windows, select windows with E < E_max
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3) For each selected window, generate 3^N-1 neighbor windows
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4) Sample new windows, then go to 1) or stop if no new windows can be found
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For more details about the algorithm: See
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Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions (Wojtas-Niziurski†, Meng, Roux, Bernèche, 2013)
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[(https://doi.org/10.1021/ct300978b)](https://doi.org/10.1021/ct300978b)
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