- 04 Aug, 2025 1 commit
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Evan Pretti 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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- 01 Jul, 2019 1 commit
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peastman authored
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- 27 Aug, 2015 1 commit
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peastman authored
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- 12 Aug, 2015 1 commit
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Peter Eastman authored
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- 19 Nov, 2014 1 commit
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peastman authored
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- 18 Nov, 2014 1 commit
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peastman authored
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- 23 Jul, 2014 1 commit
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peastman authored
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- 05 Dec, 2013 1 commit
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peastman authored
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- 21 Aug, 2013 1 commit
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peastman authored
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- 05 Apr, 2012 1 commit
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Peter Eastman authored
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- 04 Apr, 2012 1 commit
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Peter Eastman authored
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- 03 Jan, 2012 1 commit
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Peter Eastman authored
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- 17 Jun, 2011 1 commit
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Peter Eastman authored
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- 21 Apr, 2010 1 commit
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Christopher Bruns authored
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- 24 Aug, 2009 1 commit
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Christopher Bruns authored
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- 19 Aug, 2009 4 commits
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
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Michael Sherman authored
Deleted all the old hand-generated wrappers.
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- 23 Jul, 2009 1 commit
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Michael Sherman authored
Upgrade examples to track Peter's automatically-generated C and Fortran bindings. These are still using a snapshot of the wrappers, slightly hand modified, but they are much closer to the final ones now. When the automated ones are ready and part of the build, these checked-in ones will no longer be necessary.
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- 30 Jun, 2009 1 commit
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Michael Sherman authored
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- 29 Jun, 2009 2 commits
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Michael Sherman authored
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Michael Sherman authored
Examples: now builds CWrappers as a library; modified C builds to use it; added visual studio project to build Argon example in Fortran. System.h: addForce() wasn't returning the index.
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- 25 Jun, 2009 1 commit
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Michael Sherman authored
- MingW, where "WIN32" is set by CMake but the compiler is not Microsoft's (should use _MSC_VER) in that case, and - in gcc 4.4 which is fussy about some issues that earlier versions were silent about, such as passing a string constant to a "char*" rather than a "const char*". I also fixed a syntax error in CMakeLists that showed up in the OpenMM workshop for some unknown reason. Brook is not currently building correctly; I think it has not yet been fully converted to the getTime() interface needed for variable step integrators.
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- 18 Jun, 2009 3 commits
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Michael Sherman authored
- updated the Readme file
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Michael Sherman authored
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Michael Sherman authored
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- 11 Jun, 2009 1 commit
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Michael Sherman authored
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- 10 Jun, 2009 1 commit
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Michael Sherman authored
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- 14 May, 2009 1 commit
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Michael Sherman authored
I'm checking in very early attempts at OpenMM Hello World examples so Chris and I can work on them together.
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