- 26 Jan, 2017 1 commit
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Peter Eastman authored
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- 13 Jan, 2017 1 commit
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davidlmobley authored
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- 04 Aug, 2016 1 commit
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peastman authored
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- 09 May, 2016 1 commit
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peastman authored
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- 19 Jan, 2016 1 commit
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Jason Swails authored
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- 05 Nov, 2015 1 commit
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Robert McGibbon authored
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- 04 Nov, 2015 1 commit
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Robert McGibbon authored
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- 03 Nov, 2015 1 commit
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Robert McGibbon authored
Swigged python docstrings now include documented return values and type information or their arguments. They are generated in numpydoc format. Furthermore, all of the Python app layer docstrings have been changed to numpydoc format. The filterPythonFiles.py script which helps to generate the Doxygen Python API docs has been updated to reflect these changes.
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- 27 Aug, 2015 1 commit
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peastman authored
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- 27 May, 2015 1 commit
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Jason Swails authored
This was actually fully supported already, since it parsed pairtypes and assigned the exception parameters correctly from there. All this does is throw an exception when pair parameters are not defined and gen-pairs=no.
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- 26 May, 2015 1 commit
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Jason Swails authored
Virtual sites are never created by the OpenMM system, and their information is not parsed from the Gromacs topology file. For now just throw an exception rather than let them run, since TIP4Pew behaves *very* strangely...
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- 18 May, 2015 1 commit
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Jason Swails authored
Gromacs uses the preprocessor to replace previously #define'd tokens in strings. This is used, for instance, to override certain parameters without having to introduce new file types. This is how Gromacs implemented ff99SB-ILDN (i.e., by simply replacing the chi torsion for isoleucine, leucine, aspartate, and asparagine with a define token). So OpenMM *was* missing some in-line parameters that were defined. The immediate consequence I see is that whenever someone tried to run ff99SB-ILDN with OpenMM, what they were *really* getting was ff99SB. Not sure where else, if anywhere, this kind of thing was happening.
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- 09 Feb, 2015 1 commit
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Peter Eastman authored
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- 26 Dec, 2014 1 commit
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Jason Swails authored
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- 29 Jun, 2014 1 commit
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Lee-Ping authored
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- 11 Jun, 2014 1 commit
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peastman authored
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- 29 Oct, 2013 1 commit
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Robert McGibbon authored
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- 26 Oct, 2013 1 commit
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Robert McGibbon authored
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- 27 Sep, 2013 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 26 Sep, 2013 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 13 Sep, 2013 1 commit
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peastman authored
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- 15 Aug, 2013 1 commit
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peastman authored
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- 02 Aug, 2013 1 commit
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peastman authored
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- 12 Jul, 2013 1 commit
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Justin MacCallum authored
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- 28 Jun, 2013 1 commit
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peastman authored
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- 21 Jun, 2013 1 commit
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Justin MacCallum authored
This reverts commit 4572d2e3.
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- 20 Jun, 2013 1 commit
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Justin MacCallum authored
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- 16 Apr, 2013 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 02 Apr, 2013 1 commit
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Peter Eastman authored
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- 29 Mar, 2013 1 commit
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Peter Eastman authored
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- 19 Jan, 2013 1 commit
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Peter Eastman authored
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