├── README.md ├── mdp ├── 01_em_vac_PME.mdp ├── 02_em_sol_PME.mdp ├── 03_nvt_pr1000_PME.mdp ├── 04_npt_pr_PME.mdp ├── 05_npt_NOpr_PME.mdp └── 06_md_PME.mdp └── py ├── aln_stats.py ├── build_seq.py ├── cmd_modeller.py ├── evaluate_model.py ├── freesasa_rsa.py ├── pdb_cap.py ├── pdb_matcher.py ├── plot_profile.py └── xvg_plot.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/README.md -------------------------------------------------------------------------------- /mdp/01_em_vac_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/01_em_vac_PME.mdp -------------------------------------------------------------------------------- /mdp/02_em_sol_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/02_em_sol_PME.mdp -------------------------------------------------------------------------------- /mdp/03_nvt_pr1000_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/03_nvt_pr1000_PME.mdp -------------------------------------------------------------------------------- /mdp/04_npt_pr_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/04_npt_pr_PME.mdp -------------------------------------------------------------------------------- /mdp/05_npt_NOpr_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/05_npt_NOpr_PME.mdp -------------------------------------------------------------------------------- /mdp/06_md_PME.mdp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/mdp/06_md_PME.mdp -------------------------------------------------------------------------------- /py/aln_stats.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/aln_stats.py -------------------------------------------------------------------------------- /py/build_seq.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/build_seq.py -------------------------------------------------------------------------------- /py/cmd_modeller.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/cmd_modeller.py -------------------------------------------------------------------------------- /py/evaluate_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/evaluate_model.py -------------------------------------------------------------------------------- /py/freesasa_rsa.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/freesasa_rsa.py -------------------------------------------------------------------------------- /py/pdb_cap.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/pdb_cap.py -------------------------------------------------------------------------------- /py/pdb_matcher.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/pdb_matcher.py -------------------------------------------------------------------------------- /py/plot_profile.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/plot_profile.py -------------------------------------------------------------------------------- /py/xvg_plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/haddocking/molmod-data/HEAD/py/xvg_plot.py --------------------------------------------------------------------------------