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https://github.com/openmm/openmm
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2af004b652
* Began implementing QTBIntegrator * Adaptation and deconvolution * Continuing reference implementation * Continuing to implement QTBIntegrator * Use common thread pool * More tests, documentation, and threading * Fix segfault * Serialize adapted friction when creating a State * Beginning of GPU implementation * Added missing files * Bug fixes * Fixed inverse FFT * Continuing GPU implementation * Checkpointing * Bug fixes * Test cases run faster * Changes needed for latest main branch * Minor optimizations * Documentation * Fixed atom reordering * Added parahydrogen test case * Workaround for bug in Microsoft's compiler * Added a Python test * Normalize kernel in deconvolution * Minor documentation improvements
97 lines
2.2 KiB
ReStructuredText
97 lines
2.2 KiB
ReStructuredText
===========
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Integrators
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===========
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The ``Integrator`` abstract class
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=================================
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An ``Integrator`` implements an algorithm for advancing the simulation through
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time. ``Integrator`` is an abstract class; subclasses implement specific
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algorithms.
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.. toctree::
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:maxdepth: 2
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generated/Integrator
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General purpose integrators
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===========================
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These are integrators appropriate for traditional MD and BD simulations.
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.. toctree::
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:maxdepth: 2
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generated/BrownianIntegrator
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generated/LangevinIntegrator
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generated/LangevinMiddleIntegrator
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generated/NoseHooverIntegrator
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generated/VariableLangevinIntegrator
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generated/VariableVerletIntegrator
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generated/VerletIntegrator
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Drude integrators
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=================
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These integrators permit modelling polarization with a Drude particle.
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.. toctree::
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:maxdepth: 2
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generated/DrudeIntegrator
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generated/DrudeLangevinIntegrator
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generated/DrudeNoseHooverIntegrator
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generated/DrudeSCFIntegrator
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Ring Polymer Molecular Dynamics integrators
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===========================================
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The RPMD integrator implements Ring Polymer MD.
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.. toctree::
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:maxdepth: 2
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generated/RPMDIntegrator
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Quantum Thermal Bath integrators
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================================
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The QTB integrator implements the adaptive quantum thermal bath (adQTB) method.
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.. toctree::
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:maxdepth: 2
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generated/QTBIntegrator
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Dissipative Particle Dynamics integrators
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=========================================
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The DPD integrator implements Dissipative Particle Dynamics.
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.. toctree::
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:maxdepth: 2
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generated/DPDIntegrator
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Custom integrators
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==================
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These classes facilitate customisation of the integrator. ``CustomIntegrator``
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allows a wide variety of integration algorithms to be implemented efficiently
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without writing any low-level code. The integrator is built up as a series of
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steps, each defined as an algebraic expression. ``CompoundIntegrator`` allows
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different integrators to be combined by making it possible to switch the active
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integrator in the middle of a simulation.
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.. toctree::
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:maxdepth: 2
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generated/CustomIntegrator
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generated/CompoundIntegrator
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