├── 1st_tutorial_tauRAMD-residencetime-ebrains.ipynb ├── 1sttutorial_tauRAMD_residencetime.ipynb ├── LICENSE ├── Ligand_swap_out ├── README ├── Scripts │ ├── change_coordinate.py │ ├── cpptraj.in │ ├── parmed_swapp.py │ ├── superimpose_swapp.py │ └── tleap_ligand_in └── run.sh ├── README.md ├── images ├── ebrains.jpg ├── eu.jpg └── hbp.jpg └── tauRAMD.py /1st_tutorial_tauRAMD-residencetime-ebrains.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/1st_tutorial_tauRAMD-residencetime-ebrains.ipynb -------------------------------------------------------------------------------- /1sttutorial_tauRAMD_residencetime.ipynb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/1sttutorial_tauRAMD_residencetime.ipynb -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/LICENSE -------------------------------------------------------------------------------- /Ligand_swap_out/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/README -------------------------------------------------------------------------------- /Ligand_swap_out/Scripts/change_coordinate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/Scripts/change_coordinate.py -------------------------------------------------------------------------------- /Ligand_swap_out/Scripts/cpptraj.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/Scripts/cpptraj.in -------------------------------------------------------------------------------- /Ligand_swap_out/Scripts/parmed_swapp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/Scripts/parmed_swapp.py -------------------------------------------------------------------------------- /Ligand_swap_out/Scripts/superimpose_swapp.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/Scripts/superimpose_swapp.py -------------------------------------------------------------------------------- /Ligand_swap_out/Scripts/tleap_ligand_in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/Scripts/tleap_ligand_in -------------------------------------------------------------------------------- /Ligand_swap_out/run.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/Ligand_swap_out/run.sh -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/README.md -------------------------------------------------------------------------------- /images/ebrains.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/images/ebrains.jpg -------------------------------------------------------------------------------- /images/eu.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/images/eu.jpg -------------------------------------------------------------------------------- /images/hbp.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/images/hbp.jpg -------------------------------------------------------------------------------- /tauRAMD.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HITS-MCM/tauRAMD/HEAD/tauRAMD.py --------------------------------------------------------------------------------