• Emilio Gallicchio's avatar
    Draft integration of the Alchemical Transfer Method (ATM) plugin (#4110) · d8c67699
    Emilio Gallicchio authored
    * Draft integration of the Alchemical Transfer Method (ATM) plugin
    
    * Attempt to store and retrieve forces--does not compile
    
    * Implement addForce()/getForce() methods
    
    * Throw exception when specifying properties without a Platform (#4130)
    
    * Fixed DOF calculation for NoseHooverIntegrator (#4128)
    
    * Fix variance in documentation of VerletIntegrator (#4138)
    
    * Python API for ATMForce
    
    * Fixed compilation error
    
    * Minor cleanup of formatting and documentation
    
    * Files for ATMForce test cases
    
    * More cleanup
    
    * Removed variable groups
    
    * Test ATMForce with two particles
    
    * More tests for ATMForce plus fixes
    
    * Added missing header
    
    * Rework interface to pass displacements as vector of parameters
    
    * Revert "Rework interface to pass displacements as vector of parameters"
    
    This reverts commit 5e092031f31ded1137b677588f007add1c2d6f82.
    
    * Test with nonbonded force
    
    * Allow energy expression to be custom...
    d8c67699
swigInputConfig.py 34.9 KB