1. 08 Nov, 2022 1 commit
    • John Chodera's avatar
      Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly... · 28394f50
      John Chodera authored
      
      Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps (#3791)
      
      * Fix #3790: Collision rate for MTS BAOAB Langevin integrator now correctly accounts for number of substeps. Fix suggested by Charlie Matthews (@c-matthews)
      
      * Fix computation of total number of substeps
      
      * Add test for MTS friction
      
      * Fix typo
      
      * Fix yet another typo
      
      * Fix typo and check against analytical result
      
      * Fix typo
      
      * Fix typos
      
      * Fix more typos
      
      * Integrate MTSLangevinIntegrator for longer to allow thermalization
      
      * Revert number of integrator steps
      
      * Update TestIntegrators.py
      
      Fixed a failing test case
      Co-authored-by: default avatarPeter Eastman <peter.eastman@gmail.com>
      28394f50
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