Recent content by xperrylinn

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    Velocity of the center of mass for MD simulations

    I don't see that. This is how I'm seeing it: mass-weighted average velocity = (sum each atom's momentum) / (num atoms) velocity center of mass = (sum of each atom's momentum) / (total mass) And if they are equal, how does help me understand my original question?
  2. X

    Velocity of the center of mass for MD simulations

    When calculating the center of mass for an MD simulation, I've seen a few codes that subtract the average velocity from each atoms velocity. I think the reasoning behind this is that you want the velocity of center of mass for the simulation to be zero, which I understand, but I don't understand...
  3. X

    Numpy correlate, Monte Carlo

    I'm creating a Monte Carlo simulation of the 2D Ising Model for a graduate course in computational materials science. Part of the assignment is to calculate the uncertainty in the calculation of the average magnetization per spin. To do so, we are told to find the correlation time for our data...
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