Fernando Davó Miralles

Hi David, I am currently using Smina to perform docking calculations of proteins with metalloligands. In order to simulate coordination bonds I need to include gaussian functions to the scoring between certain types of atoms (e.g. N aromatics of Histamine). For doing that what I am currently doing is defining these atoms as another element and changing its properties with --custom_atoms. As you can see it is not the most desirable way to do it. My aim is to define a new type of atom (e.g. N.ar) with...

Hello, is it possible to include new atom types or any way to customize the existing ones with different parameters? Thank you so much!

Hello, I am trying to include implicit waters in my dockings with Smina. Is it possible to include a new interaction term between atom pairs with the form of a fourth degree polinomial (double well)?

Now, it works perfectly. Thank you very much

Is it possible that w and ^ variables are the same in the code or some problem related to this?

When printing terms the function: atom_type_lennard_jones(t1=,t2=,o=0,_^=100,_c=8) appears

When printing terms the function: atom_type_lennard_jones(t1=,t2=,o=0,_^=100,_c=8) appears

Okay, that's true I changed cap by w. Anyway I changed it and gave me the same error: Error with scoring function specification. Unknown term [atom_type_lennard_jones(t1=Nitrogen,t2=Iron,o=0,_^=100,_c=8)]