Difference between revisions of "2020 DOCK tutorial 1 with PDBID 3VJK"
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[your_receptor].dms | [your_receptor].dms | ||
| − | + | R //Spheres will be generated outside the protein surface | |
X //All points are used | X //All points are used | ||
0.0 //Distance that steric interactions are checked | 0.0 //Distance that steric interactions are checked | ||
| Line 10: | Line 10: | ||
1.4 //Size of sphere that rolls over dms file surface for cavities | 1.4 //Size of sphere that rolls over dms file surface for cavities | ||
[your_receptor].sph | [your_receptor].sph | ||
| + | |||
| + | |||
| + | = II. Preparation of the ligand and receptor = | ||
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| + | Download the pdb file 2P16 from PDB database save it in 001.files folder. | ||
Revision as of 15:19, 12 February 2020
Introduction
Generate an INSPH file
[your_receptor].dms R //Spheres will be generated outside the protein surface X //All points are used 0.0 //Distance that steric interactions are checked 4.0 //Maximum sphere radius of generated sphere 1.4 //Size of sphere that rolls over dms file surface for cavities [your_receptor].sph
II. Preparation of the ligand and receptor
Download the pdb file 2P16 from PDB database save it in 001.files folder.
