Description

protein-nmr-fit

Fit protein torsion to NMR observables using a reweighting approach via MBAR.

Environment

mamba env create -f proteinbenchmark.yaml

TODO

Name		Name	Last commit message	Last commit date
Latest commit History 3 Commits
butane-test		butane-test
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
analyze-umbrella-window.py		analyze-umbrella-window.py
compute-cumulative-mbar-free-energy.py		compute-cumulative-mbar-free-energy.py
compute-fraction-native-contacts.py		compute-fraction-native-contacts.py
compute-mbar-free-energy.py		compute-mbar-free-energy.py
compute-reweighted-mbar-free-energy.py		compute-reweighted-mbar-free-energy.py
fit-cumulative-nmr-observables.py		fit-cumulative-nmr-observables.py
fit-nmr-observables.py		fit-nmr-observables.py
gb3-native-contacts.dat		gb3-native-contacts.dat
plot-folding-free-energy.py		plot-folding-free-energy.py
plot-fraction-native-contacts.py		plot-fraction-native-contacts.py
plot-free-energy-traj-length.py		plot-free-energy-traj-length.py
plot-free-energy.py		plot-free-energy.py
plot-umbrella-histogram.py		plot-umbrella-histogram.py
proteinbenchmark.yaml		proteinbenchmark.yaml
reweight-scalar-couplings.py		reweight-scalar-couplings.py
run-steered-md.py		run-steered-md.py
run-umbrella-window.py		run-umbrella-window.py
system-setup.py		system-setup.py