- 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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- 25 Sep, 2015 1 commit
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peastman authored
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- 21 Sep, 2015 1 commit
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Peter Eastman authored
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- 10 Sep, 2015 1 commit
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Peter Eastman authored
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- 03 Sep, 2015 2 commits
- 27 Aug, 2015 1 commit
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peastman authored
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- 24 Aug, 2015 2 commits
- 21 Aug, 2015 2 commits
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Peter Eastman authored
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peastman authored
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- 20 Aug, 2015 3 commits
- 19 Aug, 2015 3 commits
- 17 Aug, 2015 1 commit
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peastman authored
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- 14 Aug, 2015 1 commit
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peastman authored
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- 12 Aug, 2015 1 commit
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Peter Eastman authored
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- 11 Aug, 2015 2 commits
- 22 Jul, 2015 1 commit
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Andy Simmonett authored
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- 15 Jul, 2015 1 commit
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Andy Simmonett authored
o Replaced Cartesians in the reciprocal and self PME terms. o Added non-PME spherical harmonics field generation and force evaluation routines. o Added spherical harmonic potential evaluation, to allow removal of the Cartesian moments.
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- 12 Jul, 2015 1 commit
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Andy Simmonett authored
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- 09 Jul, 2015 2 commits
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Peter Eastman authored
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Andy Simmonett authored
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- 08 Jul, 2015 2 commits
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Andy Simmonett authored
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Andy Simmonett authored
o Permanent and induced moment energies, forces and torques are implemented, for PME direct space. o The code is activated by a preprocessor macro at the top of AmoebaReferenceMultipoleForce.h, and can be completely disabled. o Currently, the Cartesian momenents are stored alongside the spherical harmonic moments, but these can eventually be removed when the reciprocal and self terms have been adapted to use spherical harmonics (in progress) and the non-PME routines have been coded.
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- 07 Jul, 2015 1 commit
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peastman authored
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- 06 Jul, 2015 1 commit
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Robert McGibbon authored
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- 02 Jul, 2015 1 commit
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Robert McGibbon authored
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- 01 Jul, 2015 1 commit
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Robert McGibbon authored
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- 30 Jun, 2015 2 commits
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peastman authored
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Robert McGibbon authored
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- 10 Jun, 2015 1 commit
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Kyle Beauchamp authored
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- 26 May, 2015 1 commit
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peastman authored
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- 15 May, 2015 1 commit
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peastman authored
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