Hello, I have been conducting ab initio docking using the GURU interface. However, I am interested in performing ab initio docking on a Linux system. Is there a sample run.cns file available that I can use to verify the parameters I need to modify for ab initio docking?
Alternatively, can I utilize the same downloaded run.cns file from the GURU interface docking simulations for my purposes?
Specifically, I am looking for guidance on parameters such as…
1: Center of mass restraint
2: Number of structures for docking i.e. 10000, 400, 400
3: Epsilon constant for the electrostatic energy term in it0 = 78.0
4: Epsilon constant for the electrostatic energy term in it1 = 78.0