- 20 Nov, 2021 1 commit
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Peter Eastman authored
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- 19 Nov, 2021 1 commit
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Peter Eastman authored
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- 18 Nov, 2021 3 commits
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Iván Pulido authored
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Peter Eastman authored
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Peter Eastman authored
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- 15 Nov, 2021 1 commit
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Peter Eastman authored
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- 13 Nov, 2021 1 commit
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Peter Eastman authored
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- 11 Nov, 2021 1 commit
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Peter Eastman authored
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- 09 Nov, 2021 1 commit
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Peter Eastman authored
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- 05 Nov, 2021 1 commit
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Peter Eastman authored
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- 03 Nov, 2021 1 commit
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Peter Eastman authored
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- 02 Nov, 2021 1 commit
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Peter Eastman authored
* updateParametersInContext() can change tabulated functions * Fixed error in building C wrappers * updateParametersInContext() can change tabulated functions for CustomCentroidBondForce * CustomNonbondedForce can update tabulated functions * CustomGBForce can update tabulated functions * CustomManyParticleForce can update tabulated functions * CustomHbondForce can update tabulated functions
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- 29 Oct, 2021 1 commit
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Peter Eastman authored
* Added GLYCAM * Improved tests and documentation * Fixed incorrect external bonds
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- 26 Oct, 2021 1 commit
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Peter Eastman authored
* Adding support for new AMOEBA features * Support modern method of specifying in-plane angles * Implemented stretch-torsions * Implemented angle-torsions * More AMOEBA fixes * Bug fix * Converted AMOEBA 2018 force field * Added documentation for AMOEBA 2018 * Added a missing file for tests
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- 18 Oct, 2021 1 commit
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Peter Eastman authored
* Added lots of checks for invalid parameter values * Fixed test failures * More checks for incorrect parameters * Fixed test failures
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- 14 Oct, 2021 1 commit
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Peter Eastman authored
* Created MonteCarloFlexibleBarostat * Improved test cases * Documentation for MonteCarloFlexibleBarostat * Added a missing include * Serialization for MonteCarloFlexibleBarostat * Added MonteCarloFlexibleBarostat to C++ API docs index * Added citation for MonteCarloFlexibleBarostat
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- 12 Oct, 2021 1 commit
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Peter Eastman authored
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- 11 Oct, 2021 1 commit
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charmm-gui authored
* Atom types in CHARMM FF are non-case-sensitive * Atom type name in CHARMM RTF * Make atom section in CHARMM PSF file to be uppercase
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- 08 Oct, 2021 1 commit
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Peter Eastman authored
* Further optimization to updating long range correction * Bug fix
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- 06 Oct, 2021 1 commit
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Peter Eastman authored
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- 05 Oct, 2021 1 commit
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Peter Eastman authored
* Improved handling of atoms with alternate locations * Fixed a test failure caused by an invalid PDB file
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- 04 Oct, 2021 2 commits
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Peter Eastman authored
* Improve accuracy of constants in Fortran interface * Use different suffix for Fortran constants
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Peter Eastman authored
* Use cuCtxPushCurrent() and cuCtxPopCurrent() for selecting CUDA context * Fixed errors in amoeba coda * Fixed more errors in context selection
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- 01 Oct, 2021 1 commit
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Peter Eastman authored
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- 30 Sep, 2021 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 20 Sep, 2021 2 commits
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Peter Eastman authored
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Peter Eastman authored
* Added option for CheckpointReporter to save States * Try to fix test failure on Windows
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- 17 Sep, 2021 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 16 Sep, 2021 1 commit
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Peter Eastman authored
* Allow querying current step count * Fixed error building Python wrapper
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- 09 Sep, 2021 1 commit
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Peter Eastman authored
* Check for keyword args to createSystem() that are never used * Fixed incorrect arguments in test cases
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- 08 Sep, 2021 3 commits
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Peter Eastman authored
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Peter Eastman authored
* Simplified derivatives of min() and max() * Fixed compilation error in kernel
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Peter Eastman authored
* Created OBC2 that works with current force fields * Created HCT, OBC1, GBn, and GBn2 that works with current force fields * Added documentation for GB models * Updates to documentation and tests based on comments * Added formula for screening parameter
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- 07 Sep, 2021 1 commit
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Peter Eastman authored
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- 14 Aug, 2021 1 commit
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Peter Eastman authored
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- 13 Aug, 2021 1 commit
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Dann239 authored
Made OpenCLContext::reduceBuffer additionally store the result into a 64-bit fixed point buffer. (#3209)
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- 12 Aug, 2021 1 commit
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David Clark authored
* Changes hydrogen mass for benchmarks * Adds amber case for hydrogen mass Co-authored-by:David Clark <daclark@nvidia.com>
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- 11 Aug, 2021 1 commit
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Josh A. Mitchell authored
* Proof of concept matching current behaviour with Breathe * Reorganise C++ API docs to work without autosummary * Revert to Sphinx-native search * Move remaining pip deps to conda * Remove unnecessary lunrsearch templates * Remove lunrsearch from cmake * Tidy up layout of API docs * Get code blocks to work with Breathe Breathe doesn't seem to support the Doxygen <preformatted> tag. It does support the <code> tag, but better yet it supports using <verbatim> tags to embed rst into docstrings. This commit changes all <pre> tags to use RST verbatim, and updates the Python documentation machinery to support it too. * Clarified some language * Have doxygen exclude undocumented classes and have sphinx fail on warnings for C++ API docs * List custom forces and integrators last * Add breathe to documentation CI * Typo * Fix link to custom forces in extras.rst * Have Breathe process only public classes * Strip OpenMM:: prefix from rst files to avoid colons in links * Remove existing private classes from EXCLUDE_SYMBOLS * Add comment to C++ cmake describing why we promote warnings to errors * Revise documentation build instructions for new dependencies
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