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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4ed151e126
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Continuing to refactor tests
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2015-09-22 15:16:45 -07:00 |
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peastman
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44b96f0cff
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Reference implementation of flow control in CustomIntegrator
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2015-07-13 13:54:09 -07:00 |
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peastman
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2b7bbdb08b
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Implemented select() in custom expressions
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2015-05-06 11:23:09 -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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bb8c2c6f49
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Created reference implementation of SETTLE
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2013-10-07 12:34:11 -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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peastman
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f44890a42d
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Fixed bug in CustomIntegrator's handling of massless particles (see bug 1871)
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2013-05-22 13:30:35 -07:00 |
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Peter Eastman
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9b2b0cad53
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Modified some stochastic test cases to fail less often
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2013-04-02 23:46:52 +00:00 |
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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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b69f0c1553
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CustomIntegrator can depend on the energy of a force group
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2012-05-07 17:38:52 +00:00 |
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Peter Eastman
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7b383c7e12
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Fixed bugs in CustomIntegrator, including incorrect examples of velocity verlet with constraints
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2012-02-24 19:33:01 +00:00 |
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Peter Eastman
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1595bb7b2f
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getState() can specify which force groups to use
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2012-02-18 00:34:21 +00:00 |
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Peter Eastman
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8ecf9e35e3
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Created architecture for multiple time step integrators and completed reference implementation
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2012-02-14 19:22:09 +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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69812ad7e1
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Fixed bug in CustomIntegrator when atoms get reordered
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2012-01-13 23:52:56 +00:00 |
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Peter Eastman
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052aea3ef3
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Implemented per-DOF uniform random numbers for OpenCL. Also fixed some bugs in getting and setting per-DOF variables.
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2012-01-12 19:10:03 +00:00 |
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Peter Eastman
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8819c21777
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Fixed bug in velocity constraints
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2012-01-11 00:41:40 +00:00 |
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Peter Eastman
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dc8625a0fc
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Continuing implementation of OpenCL CustomIntegrator
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2012-01-06 20:08:21 +00:00 |
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Peter Eastman
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50154b8b56
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Implemented velocity constraints for CustomIntegrator
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2011-12-16 22:58:22 +00:00 |
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Peter Eastman
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dfba24ea66
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Created CustomIntegrator, including reference implementation
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2011-12-15 20:10:37 +00:00 |
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