suitability of well-tampered metadynamics #1400
Unstoppableimojara
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Hello, it feels so good to come across this package. I am a novice as to how to use the package. currently i am trying to simulate the permeation of a chloride ion through a membrane protein and observe the permeation pathway and side chain conformational changes. I have run this simulation for over 1.5microseconds with no visible permeation. So now i want to try the metadynamics apporach for this and then i am wondering if it is acceptable and can be used to make such observations
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