GitHub - Bernadette-Mohr/WC2HG: Code for sampling rare events with transition path sampling (TPS), steered molecular dynamics (SMD) and path metadynamics (PMD).

Name		Name	Last commit message	Last commit date
Latest commit History 33 Commits
.idea		.idea
__pycache__		__pycache__
.gitignore		.gitignore
ContactCount.py		ContactCount.py
analyze_contacts.py		analyze_contacts.py
calculate_cvs.py		calculate_cvs.py
collective_variable.py		collective_variable.py
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
convert_omm2gmx.py		convert_omm2gmx.py
cv_data_manager.py		cv_data_manager.py
filter_accepted.py		filter_accepted.py
find_metastable_state.py		find_metastable_state.py
histogram.config		histogram.config
logging.conf		logging.conf
metadynamics.config		metadynamics.config
metadynamics_setup.py		metadynamics_setup.py
pathsampling_utilities.py		pathsampling_utilities.py
plot_contact_maps.py		plot_contact_maps.py
plot_path_histogram.py		plot_path_histogram.py
plumed.dat		plumed.dat
process_mtd_traj.py		process_mtd_traj.py
requirements.txt		requirements.txt
restart_tps.py		restart_tps.py
run_metadynamics.py		run_metadynamics.py
run_tps.py		run_tps.py
tps.config		tps.config
tps_setup.py		tps_setup.py