How to calculate the binding free energy after the simulation?
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Benstime commented
How to calculate the binding free energy after the simulation?
tdudgeon commented
You can't directly from that type of simple simulation. You would need to run techniques such as MM-GBSA or MM-PBSA which are more complex to set up and need analysis to generate approximations of binding.
I'd like to set up examples for this if anyone would like to contribute.