setup.cfg
setup.py
torsionfit/__init__.py
torsionfit/model.py
torsionfit/parameters.py
torsionfit/plots.py
torsionfit/toy_model.py
torsionfit/utils.py
torsionfit.egg-info/PKG-INFO
torsionfit.egg-info/SOURCES.txt
torsionfit.egg-info/dependency_links.txt
torsionfit.egg-info/not-zip-safe
torsionfit.egg-info/requires.txt
torsionfit.egg-info/top_level.txt
torsionfit/../torsionfit/tests/reference/MPR.psf
torsionfit/../torsionfit/tests/reference/MPR.scan1.neg.log
torsionfit/../torsionfit/tests/reference/MPR.scan1.pos.log
torsionfit/../torsionfit/tests/reference/MPR.str
torsionfit/../torsionfit/tests/reference/PRL.psf
torsionfit/../torsionfit/tests/reference/PRL.scan2.neg.log
torsionfit/../torsionfit/tests/reference/PRL.scan2.pos.log
torsionfit/../torsionfit/tests/reference/PRL.str
torsionfit/../torsionfit/tests/reference/butane.db
torsionfit/../torsionfit/tests/reference/butane.psf
torsionfit/../torsionfit/tests/reference/par_all36_cgenff.prm
torsionfit/../torsionfit/tests/reference/top_all36_cgenff.rtf
torsionfit/../torsionfit/tests/reference/toy.pdb
torsionfit/../torsionfit/tests/reference/toy.psf
torsionfit/../torsionfit/tests/reference/toy.str
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/0/butane_0.dat
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/0/butane_0.out
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/0/butane_0.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/0/butane_0.pdb
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/10/butane_10.dat
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/10/butane_10.out
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/10/butane_10.out.butane.intco
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/10/butane_10.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/10/butane_10.pdb
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/120/butane_120.dat
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/120/butane_120.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/120/butane_120.pdb
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/150/butane_150.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/180/butane_180.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/210/butane_210.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/240/butane_240.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/270/butane_270.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/30/butane_30.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/300/butane_300.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/330/butane_330.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/360/butane_360.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/60/butane_60.out2
torsionfit/../torsionfit/tests/reference/MP2_torsion_scan/90/butane_90.out2
torsionfit/backends/__init__.py
torsionfit/backends/netcdf4.py
torsionfit/backends/sqlite_plus.py
torsionfit/database/__init__.py
torsionfit/database/database.py
torsionfit/database/mmdatabase.py
torsionfit/database/qmdatabase.py
torsionfit/qmscan/__init__.py
torsionfit/qmscan/generate_dihedral.py
torsionfit/qmscan/qmtasks.py
torsionfit/qmscan/torsion_scan.py
torsionfit/tests/__init__.py
torsionfit/tests/test_backends.py
torsionfit/tests/test_import.py
torsionfit/tests/test_parameters.py
torsionfit/tests/test_qmdatabase.py
torsionfit/tests/test_torsionFitModel.py
torsionfit/tests/utils.py