- 15 Jul, 2025 1 commit
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Yannick Lemke authored
Fixes #5001. Signed-off-by:Yannick Lemke <yannick.lemke@posteo.de>
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- 02 Aug, 2023 1 commit
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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 customized * Optional displacements at the initial state * Fixed compilation error build C wrapper * Address edge case of default energy expression * Consistent naming of the variables of the displacement states * Test of soft core function of the default energy expression * Mark addForce() as taking ownership * initial python test for ATMForce * Test custom expressions * Expanded C++ API documentation for ATMForce * Energy parameter derivatives * Serialization for ATMForce * Documentation, cleanup, and fixes * Fixed typos * getPerturbationEnergy() computes energy * Another test case * Minor edits --------- Co-authored-by:
Peter Eastman <peastman@stanford.edu> Co-authored-by:
Michael Plainer <plainer@ymail.com>
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