- 29 Aug, 2025 1 commit
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Peter Eastman authored
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- 11 Mar, 2025 1 commit
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Emilio Gallicchio authored
* reset overflowed state energies at the alchemical endpoints * address formatting, complete clash test * Fixed indentation --------- Co-authored-by:Peter Eastman <peter.eastman@gmail.com>
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- 06 Apr, 2024 1 commit
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Peter Eastman authored
* ATMForce reorders inner contexts for better performance * Fixed obsolete comments
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- 04 Mar, 2024 1 commit
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Peter Eastman authored
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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 custom...
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