Organizing your filesystem
From INPHARMA wiki
Jump to navigationJump to searchINPHARMA calculations can be a complex business, and it will save you some headaches to properly organize your filesystem.
Overview
.
|-- 01_prepare_structures
| |-- 01_3DNE_LL1
| | |-- 01_build
| | `-- 02_docking
| | |-- _tmp_001
| | `-- pdbs_min
| `-- 02_3DNE_M77
| `-- 01_build
|-- 02_structures
|-- 03_hlist
|-- 04_asgn
|-- 05_raw_data
|-- 06_vols
|-- 07_inpharma
| |-- 01_LL1-M77
| `-- 02_LL2-M77
Prepare structures
01_prepare_structures will contain all PDB files needed to run the INPHARMA calculation.
02_structures simply contains links to the 01 - directory.
Files for the INPHARMA run
03_hlist, 04_asgn, and 06_vols are all directories containing files for the INPHARMA calculation.
INPHARMA calculation
In the 07_inpharma directory we will perform all INPHARMA calculations. For each ligand-pair we are interested in we will make a seperate directory.