- 29 Sep, 2015 3 commits
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Jason Swails authored
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Jason Swails authored
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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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- 03 Sep, 2015 1 commit
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peastman authored
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- 19 Mar, 2015 1 commit
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peastman authored
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- 23 Feb, 2015 1 commit
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peastman authored
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- 21 Feb, 2015 1 commit
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peastman authored
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- 08 Feb, 2015 5 commits
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Jason Swails authored
Update the Python application layer to use both force constants when building the AmoebaStretchBendForce.
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Jason Swails authored
stretch-bend test correctly. The potential energy calculation done in the ReferenceStretchBendTest file was updated to mirror that of the Reference kernel, but first I made sure that the test passed *before* updating to the new energy expression, just to make sure that the energies and forces didn't *change* with the new expression.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
of just 1. Backwards compatibility is provided by making the 2nd force constant default to -1, which is reinterpreted as "copy the first force constant". Updates both the reference and CUDA kernels.
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- 03 Jan, 2015 1 commit
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Jason Swails authored
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- 30 Dec, 2014 2 commits
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Jason Swails authored
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Jason Swails authored
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- 17 Sep, 2014 4 commits
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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Christian Schwantes authored
typo fix
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- 16 Sep, 2014 1 commit
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Christian Schwantes authored
@rmcgibbo and @mpharrigan convinced me I should have just fixed it myself.
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- 24 Jun, 2014 1 commit
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John Chodera (MSKCC) authored
Removed 'void' declarations from getCutoff/getCutoffDistance methods so that swigInputBuilder.py would correctly wrap return values.
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- 08 May, 2014 2 commits
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peastman authored
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Peter Eastman authored
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- 05 Apr, 2014 1 commit
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Jason Swails authored
from all .cpp and .h files.
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- 26 Nov, 2013 1 commit
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peastman authored
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- 17 Oct, 2013 1 commit
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peastman authored
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- 15 Apr, 2013 1 commit
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Yutong Zhao authored
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- 22 Mar, 2013 1 commit
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Peter Eastman authored
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- 12 Jan, 2013 2 commits
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Lee-Ping Wang authored
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Lee-Ping Wang authored
Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.
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- 21 Dec, 2012 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 14 Dec, 2012 1 commit
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Peter Eastman authored
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- 12 Dec, 2012 1 commit
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Peter Eastman authored
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- 27 Nov, 2012 1 commit
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Lee-Ping Wang authored
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- 24 Nov, 2012 1 commit
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Lee-Ping Wang authored
Simple fix to combining rules allowing AMOEBA VdW parameters to be zero. Zero parameter excludes all interactions involving that particle, in agreement with TINKER.
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- 21 Nov, 2012 1 commit
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Peter Eastman authored
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- 30 Oct, 2012 1 commit
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Mark Friedrichs authored
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- 28 Sep, 2012 1 commit
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Peter Eastman authored
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- 27 Sep, 2012 1 commit
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Peter Eastman authored
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