- 01 Oct, 2014 1 commit
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kyleabeauchamp authored
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- 21 Jul, 2014 1 commit
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Jason Swails authored
simtk.openmm.app namespace to allow users to filter that warning out if they want to.
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- 17 Jul, 2014 1 commit
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Jason Swails authored
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- 16 Jul, 2014 2 commits
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Jason Swails authored
necessitated creating a Copy method to do that on TabulatedFunction classes.
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Jason Swails authored
- Convert coordinates, velocities, and box vectors into Vec3 objects to avoid a subtle bug in the units module with respect to silently modifying mutable collections in-place when converting to a new set of units.
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- 14 Jul, 2014 2 commits
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Jason Swails authored
added.
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Jason Swails authored
correction by default. Then add a test for using the long-range correction and _not_ using the long-range correction. Comment out the test using the long-range correction since it currently segfaults. When the fix for the segfault is added, this test can be reinstated (but the energy has to be updated) This change in default makes it consistent with the default behavior for the classical NonbondedForce, and I would have set that as the default to begin with if I had known it was supposed to work.
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- 11 Jul, 2014 4 commits
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Jason Swails authored
TestAmberPrmtopFile.py tests take 17 seconds combined on my laptop).
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Jason Swails authored
force field utilizes nbfix functionality. Without this commit, using a ff14IPQ topology file (or one modified by ParmEd to contain off-diagonal LJ elements), would happily run, but ignore off-diagonal elements. The new Chen and Garcia RNA force field (see doi:10.1073/pnas.1309392110) also utilizes off-diagonal terms in its parametrization scheme. One shortcoming is that the approach taken here -- using a pair parameter lookup table -- cannot be currently used with a long-range correction because it is not a `Continuous1DFunction' by virtue of using two `Discrete2DFunction' TabulatedFunction classes. Energies here match the values obtained with Amber to 0.01 -- 0.1 kcal/mol (within 0.1% of the total).
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Jason Swails authored
itself. This way each parm is only read once for every test (rather than being read for every test, even when they're not used, as part of the setUp routine). For large systems, this makes the tests run a lot faster (for small systems it's not a large speedup). All tests continue to pass. This change also tests that the various calls to createSystem and such do not actually change the object in a detrimental way.
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Robert McGibbon authored
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- 05 Jul, 2014 3 commits
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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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- 02 Jul, 2014 4 commits
- 27 Jun, 2014 1 commit
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peastman authored
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- 24 Jun, 2014 1 commit
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John Chodera (MSKCC) authored
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- 28 May, 2014 1 commit
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Jason Swails authored
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- 27 May, 2014 2 commits
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Jason Swails authored
element.
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Jason Swails authored
fix the remaining CI issues. Also make sure .ncrst files are copied over in the test directory.
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- 21 May, 2014 1 commit
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Jason Swails authored
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- 04 May, 2014 2 commits
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John Chodera (MSKCC) authored
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John Chodera (MSKCC) authored
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- 15 Apr, 2014 1 commit
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Jason Swails authored
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- 10 Apr, 2014 2 commits
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Jason Swails authored
(again, code pulled from ParmEd) and update the tests to include this.
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Jason Swails authored
pick up some bugs that were not caught in my initial test following the port from ParmEd. All 4 tests pass right now, although no periodic systems are being tested. Currently CHARMM, XPLOR, and VMD tests are all being run (for the same ala-3 system). Disable implicit solvent tests, since there is no robust radii assignment routine yet (the radii are stored in the Amber topology file). I will port my assignment routine from ParmEd here shortly and then re-enable the GB tests.
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- 09 Apr, 2014 1 commit
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Robert McGibbon authored
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- 28 Mar, 2014 2 commits
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Robert McGibbon authored
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Robert McGibbon authored
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- 27 Mar, 2014 3 commits
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Robert McGibbon authored
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Robert McGibbon authored
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Robert McGibbon authored
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- 12 Mar, 2014 1 commit
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Robert McGibbon authored
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- 02 Oct, 2013 1 commit
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Robert McGibbon authored
Added unittest and 1 system tests. Includes 1 bugfix to resolving a circular import and 1 bugfix where dms wasn't creating the topology correctly when the water was specified in different chains
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- 13 Sep, 2013 1 commit
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peastman authored
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- 27 Aug, 2013 1 commit
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peastman authored
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- 01 Aug, 2013 1 commit
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peastman authored
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