Recent content by nisler.1

  1. nisler.1

    Trying to run QM/MM simulation with calcium binding protein

    Hello everyone, I'm a graduate student in a biophysics lab. I'm trying to run a QM/MM simulation with a protein that binds 3 Ca2+ ions, and as such I am having a devil of a time getting the SCF to converge. I've tried DIIS, KDIIS, damping, and a few other methods to try to get convergence with...
    • nisler.1
    • Thread
    • Biophysics Calcium Chemistry Molecular dynamics Protein Quantum chemistry Simulation
    • Replies: 2
    • Forum: Chemistry
  2. nisler.1

    Biophysics Problem -- Summation Issues

    Homework Statement The average number of mRNAs in the cell at any time t is <m>(t) = Σ m * p(t). Sum over all the differential equations derived in a) in order to obtain a differential equation for <m>(t) Homework Equations So the differential equation I got in a) was dp/dt = (-kp * Pm) - (m *...