- 09 Jan, 2016 1 commit
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Rafal P. Wiewiora authored
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- 12 Dec, 2015 1 commit
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Robert T. McGibbon authored
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- 20 Nov, 2015 1 commit
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Jason Swails authored
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- 07 Nov, 2015 1 commit
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Peter Eastman authored
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- 06 Nov, 2015 1 commit
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Peter Eastman authored
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- 03 Nov, 2015 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 30 Oct, 2015 1 commit
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Robert McGibbon authored
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- 27 Oct, 2015 1 commit
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Robert McGibbon authored
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- 26 Oct, 2015 8 commits
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Robert McGibbon authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 09 Oct, 2015 2 commits
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peastman authored
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Jason Swails authored
Add relevant tests (that used to fail). This also fixes a subtle bug where switching functions were not applied when NBFIXes were specified.
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- 07 Oct, 2015 2 commits
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M J Harvey authored
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M J Harvey authored
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- 06 Oct, 2015 1 commit
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peastman authored
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- 01 Oct, 2015 1 commit
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Jason Swails authored
Now that I have my head on straight, that is.
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- 29 Sep, 2015 17 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
and DrudeLangevinIntegrator.
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Jason Swails authored
and VariableLangevinIntegrator
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Jason Swails authored
right). Add a test for AmoebaMultipoleForce.
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Jason Swails authored
- Remove API change for AmoebaAngleForce so it goes back to only taking degrees. Handle conversion via a pythonprepend (since stripUnits is done in C++ now). - Do the same thing for TorsionTorsionForce, since angles are in degrees again - Add AmoebaVdwForce and AmoebaWcaForce tests
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Jason Swails authored
work for the input variable type.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
cubic/quartic/pentic/etc. terms are NOT working for some reason.
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Jason Swails authored
expansion coefficients.
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Jason Swails authored
docstring says it should be (kJ/nm^2) -- the swig input generator had the inverse. Adds a test case for the AmoebaGeneralizedKirkwoodForce API.
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Jason Swails authored
angles are in degrees (unlike *every* other angle force out there), and stripUnits automatically reduces all angles to radians if they come in with units. The approach here is to *slightly* change the API, so that AmoebaAngleForce.addAngle interprets input angles <2*pi as radians, and >2*pi as degrees. This is heuristic, but should work in every case out in the wild so far. I've also updated the documentation to reflect this behavior, and fixed the units attached to the return value of AmoebaAngleForce.getAngleParameters() to return degrees instead of radians.
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Jason Swails authored
AmoebaBondForce.
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Jason Swails authored
Turns out CustomManyParticleForce is broken when adding per-particle parameters with units.
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Jason Swails authored
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Jason Swails authored
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