Evan Pretti
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05472c9a81
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Update file headers (#5074)
* Replace SimTK-containing file headers
* Update file headers for new Tinker reader files added
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2025-09-23 10:27:26 -07:00 |
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Peter Eastman
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8b5d3dc013
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Finished refactoring test cases
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2015-09-23 13:28:56 -07:00 |
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peastman
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f66c9b6184
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Simplification to reference platform tests
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2015-03-19 13:41:06 -07:00 |
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peastman
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803faa8174
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Ignore constraints that connect two massless particles (feature request 1915)
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2013-10-01 14:38:40 -07:00 |
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peastman
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300758a54e
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Platform specific header files get installed. This allows plugins to be built with just an OpenMM installation, not a full source tree.
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2013-07-08 16:34:35 -07:00 |
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Peter Eastman
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925b00ec7e
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Kinetic energy is computed by the Integrator so it can adjust for leapfrog displacements
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2012-10-25 23:50:49 +00:00 |
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Peter Eastman
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761b4bbf1e
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Variable time step integrators correctly report the size of the last step taken. Also improved accuracy of integration unit tests.
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2012-03-19 20:21:41 +00:00 |
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Peter Eastman
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a566a07487
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Added index bounds checking to lots of methods
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2012-01-31 00:07:41 +00:00 |
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Peter Eastman
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b06fc4a7a4
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Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
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2010-05-10 20:39:57 +00:00 |
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Peter Eastman
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a402046652
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Renamed OpenMMContext to Context
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2009-07-14 21:46:06 +00:00 |
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Peter Eastman
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ddceaa1b4a
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A test case accidentally got commented got.
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2009-05-01 22:28:36 +00:00 |
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Peter Eastman
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52a68c81d7
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Created reference implementation of rigid shake algorithm. Added the JAMA package to OpenMM.
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2009-05-01 22:23:27 +00:00 |
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Peter Eastman
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644cc275ab
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Moved header files into an openmm subdirectory
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2009-04-21 20:52:40 +00:00 |
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Peter Eastman
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64493da664
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Modified the API for lots of classes so that the number of particles/bonds/etc. need not be specified in the constructor.
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2009-04-17 23:19:00 +00:00 |
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Peter Eastman
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29e3fa5762
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Redesigned the API for specifying exclusions and 1-4 interactions.
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2009-04-17 20:42:25 +00:00 |
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Peter Eastman
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806232c3cc
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Fixed a test case that was failing, and enhanced several others
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2008-11-18 20:17:32 +00:00 |
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Peter Eastman
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c21572bb24
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Increased tolerances on test cases that were failing.
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2008-11-13 23:21:49 +00:00 |
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Peter Eastman
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62c4fd533a
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Renamed "atoms" to "particles"
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2008-10-22 22:07:53 +00:00 |
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Peter Eastman
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ad75a39079
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Split StandardMMForceField into separate classes for each force term.
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2008-10-22 21:31:24 +00:00 |
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Peter Eastman
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a138663d61
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Changed how kernels get initialized. StandardMMForceField now has you set the 1-4 interactions explicitly. CMMotionRemover allows the removal frequency to be set.
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2008-10-16 23:35:29 +00:00 |
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Peter Eastman
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f14182c5db
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Created reference implementation of VerletIntegrator
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2008-04-29 20:49:33 +00:00 |
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