Interaction and Binding energy

User discussions
1

Hello Everyone,

I made a simulation in which both the ligand as well as protein are Proteins.
I want to know how can I calculate the Interaction and Binding energy b/w them.
Do I have to use the -rerun and if yes, how to learn using it

Also what other analysis should I do?

Thanks

2

Hello,

I recently used the -rerun flag to calculate interaction energies. The process of calculating it is described in this protein-ligand complex tutorial.

I have not tried calculating binding energies, so I can’t speak to that.

Hope this helps!