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were u able to run it after dragging and dropping?
@bhagirathbhatta838 On second thought, Langevin dynamics ('integrator = sd' in your mdp file) should be ok in this scenario. But in general it's worth keeping tabs on the integrators you use. Langevin dynamics is stochastic, which adds a degree of randomness into the system, and thus creates a simulation that is not entirely deterministic. This is done to help ensure constant temperature. In a real finite system, the atomic and molecular collisions would eventually lead to heat losses/gains that would influence a fluctuation in temperature. Langevin dynamics creates a 'dampening effect' at every time step, that helps reduce this loss, thus helping maintain constant temperature. you can think of this as greasing bearings in a wheel, a lubrication so to speak. regular md is ok, but for big systems that you are trying to simulate for longer periods of time, Langevin dynamics might be a good option.