docking with explicit water molecules

[taufiq]

Dear Sarkis,
I want to keep water molecules within 5 angstrom distance of the bound ligand in my docking and I have been using PyRx as an interface (many thanks for this). I have seen your answer to the post about how to keep water molecules in receptor and accordingly changed the vsModel.py file. Now I am struggling to find the original version of the same that I can replace by the modified one. Any suggestion?

taufiq

[sargis]

Dear Taufiq,

The original version of vsModel.py can be found at http://sourceforge.net/apps/trac/pyrx/b ... vsModel.py

Scrolls down to the end and click on Plain Text or Original Format under Download in other formats:

Thank you for using PyRx!
Sargis

[taufiq]

many thanks Sargis...it works perfectly...