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)?
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The easiest way to do this is to have two Gaussian terms. You can have multiple terms for the same pairs of types (e.g. classical Vina has multiple steric terms that apply to all atoms, including two Gaussians that generate two wells).
If it really has to be a 4th degree polynomial you'd have to implement that in the C++ code, but I really doubt that is what you want - it would blow up for both short and long distances.
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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)?
The easiest way to do this is to have two Gaussian terms. You can have multiple terms for the same pairs of types (e.g. classical Vina has multiple steric terms that apply to all atoms, including two Gaussians that generate two wells).
If it really has to be a 4th degree polynomial you'd have to implement that in the C++ code, but I really doubt that is what you want - it would blow up for both short and long distances.