GitHub - Bernadette-Mohr/WC2HG: Code for sampling rare events with transition path sampling and transition interface sampling.

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Code for sampling rare events with transition path sampling and transition interface sampling.

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Name		Name	Last commit message	Last commit date
Latest commit History 29 Commits
.idea		.idea
__pycache__		__pycache__
.gitignore		.gitignore
ContactCount.py		ContactCount.py
DNAWC2MAT_openmm-mtd.py		DNAWC2MAT_openmm-mtd.py
DNAWC_openmm-mtd.py		DNAWC_openmm-mtd.py
HILLS		HILLS
HILLS_DNAWC		HILLS_DNAWC
HILLS_DNAWC2MAT		HILLS_DNAWC2MAT
analyze_complex.py		analyze_complex.py
analyze_contacts.py		analyze_contacts.py
calculate_cvs.py		calculate_cvs.py
check_db_contents.py		check_db_contents.py
collective_variable.py		collective_variable.py
color_gradient.py		color_gradient.py
colvar_DNAWC.out		colvar_DNAWC.out
colvar_DNAWC2MAT.out		colvar_DNAWC2MAT.out
concatenate_db.py		concatenate_db.py
concatenate_traj.py		concatenate_traj.py
contact_counts.py		contact_counts.py
contacts.config		contacts.config
extra_functions.py		extra_functions.py
extract_trajectories.py		extract_trajectories.py
filter_accepted.py		filter_accepted.py
find_metastable_state.py		find_metastable_state.py
histogram.config		histogram.config
initialization.log		initialization.log
logging.conf		logging.conf
metadynamics.config		metadynamics.config
metadynamics_setup.py		metadynamics_setup.py
mueller_brown_potential.py		mueller_brown_potential.py
openMM_Langevin.py		openMM_Langevin.py
openMM_thermostat.py		openMM_thermostat.py
ops_packages.txt		ops_packages.txt
pathsampling_utilities.py		pathsampling_utilities.py
phase2.py		phase2.py
phase2_gromacs.py		phase2_gromacs.py
phase5.py		phase5.py
plot_contact_maps.py		plot_contact_maps.py
plot_path_density.py		plot_path_density.py
plot_path_histogram.py		plot_path_histogram.py
plumed.dat		plumed.dat
recover_database.py		recover_database.py
restart_tps.py		restart_tps.py
run_metadynamics.py		run_metadynamics.py
run_tps.py		run_tps.py
shift_protein.py		shift_protein.py
split_database.py		split_database.py
test_wrapper.py		test_wrapper.py
tps.config		tps.config
tps_analysis.py		tps_analysis.py
tps_setup.py		tps_setup.py