DFM

DFM is code using diffusion-map directed sampling to explore the Boltzmann distribution. It uses Openmm for molecular dynamics simulation. Currently under development.

Name		Name	Last commit message	Last commit date
Data/Alanine		Data/Alanine
Data_Tests		Data_Tests
Results		Results
TemporaryData_T500K		TemporaryData_T500K
TemporaryResults		TemporaryResults
interactivePython		interactivePython
srcDiffmap		srcDiffmap
.DS_Store		.DS_Store
.gitignore		.gitignore
.travis.yml		.travis.yml
LICENSE		LICENSE
README.md		README.md
alanine-ff96.pdb		alanine-ff96.pdb
alanine_start_state_IC.h5		alanine_start_state_IC.h5
main_run.py		main_run.py
main_stein.py		main_stein.py

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