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    • Kurt A. O'Hearn's avatar
      sPuReMD: fix issue with torsion & conjugation forces being incorrect due to... · 5f6735f5
      Kurt A. O'Hearn authored
      sPuReMD: fix issue with torsion & conjugation forces being incorrect due to rel_box arithmetic being wrong (incorrect directions for position vectors). Redesign atomic distance and position update functions to support both periodic boundary conditions and non-periodic boundary conditions.  Behavior change: let random_velocity parameter in control file take precedent over specifying a non-zero initial temperature value. Other code clean-up.
      5f6735f5
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