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Analyzing large-scale MD simulations by MSM modeling and TPT analysis.

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Danielathk/msmbuilder_codes_scripts

 
 

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msmbuilder_codes_scripts

Mainly developed by "Dr. Wei Wang" at "the Hong Kong University of Science and Technology"

Functions: perform tICA-MSM, MFPT calculation, TPT based on microstate MSM, model selection based on cross valiation..., Chapman-Kolmogorov test.

dependency: python 2.7, numpy, scipy, msmbuilder, sklearn, pyemma, matplotlib

See MSM_for_ala2_v2.ipynb under "songshanhu/" for a complete tutorial for building MSM and extracting thermodynamics & kinetics

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Analyzing large-scale MD simulations by MSM modeling and TPT analysis.

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  • C++ 82.6%
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