Code - choderalab/protons

Branch: master(View all)

Name	Lines of code	Maintainability	Test coverage
docs/modules/calibration.rst
docs/modules/installation.rst
docs/modules/introduction.rst
docs/modules/ligutils.rst
docs/modules/references.rst
docs/modules/roadmap.rst
docs/modules/simulation instructions.rst
docs/modules/system preparation.rst
docs/modules/tests.rst
examples/HEWL example/4lzt.pdb
examples/HEWL example/Readme.md
examples/HEWL example/complex.cpin
examples/HEWL example/complex.inpcrd
examples/HEWL example/complex.pdb
examples/HEWL example/complex.prmtop
examples/HEWL example/fix-names-and-delete-hydrogen.sh
examples/HEWL example/input.pdb
examples/HEWL example/leap.log
examples/HEWL example/preprocessed.pdb
examples/HEWL example/run_simulation.py	46	A 0 mins
examples/HEWL example/tleap.in
examples/HEWL example/tleap.out
examples/Ligand example/imidazole-explicit.state.xml
examples/Ligand example/imidazole-explicit.sys.xml
examples/Ligand example/imidazole-solvated-minimized.pdb
examples/Ligand example/imidazole.mol2
examples/Ligand example/imidazole.pdb
examples/Ligand example/imidazole.xml
examples/Readme.md
examples/amber-example/README.md
examples/amber-example/Run.cnstph
examples/amber-example/cpin
examples/amber-example/cpout.save
examples/amber-example/cpr
examples/amber-example/example.pdb
examples/amber-example/mdout.save
examples/amber-example/min.x
examples/amber-example/prmcrd
examples/amber-example/prmtop
examples/calibration-explicit/asp.cpin
examples/calibration-explicit/asp.inpcrd
examples/calibration-explicit/asp.new.prmtop
examples/calibration-explicit/asp.pdb
examples/calibration-explicit/asp.prmtop
examples/calibration-explicit/cys.cpin
examples/calibration-explicit/cys.inpcrd
examples/calibration-explicit/cys.new.prmtop
examples/calibration-explicit/cys.pdb
examples/calibration-explicit/cys.prmtop
examples/calibration-explicit/glu.cpin