• 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
TestIntegrators.py 10.1 KB