- 19 Mar, 2015 1 commit
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Jason Swails authored
Adds a test for it as well.
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- 05 Mar, 2015 1 commit
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Jason Swails authored
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- 11 Feb, 2015 1 commit
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Jason Swails authored
truncated octahedron inpcrd and prmtop file.
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- 09 Feb, 2015 1 commit
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Peter Eastman authored
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- 07 Feb, 2015 1 commit
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Peter Eastman authored
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- 19 Jan, 2015 2 commits
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Jason Swails authored
cutoff GB.
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Jason Swails authored
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- 23 Oct, 2014 2 commits
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Peter Eastman authored
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Peter Eastman 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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- 11 Jul, 2014 1 commit
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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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- 02 Jul, 2014 1 commit
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peastman authored
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- 27 Jun, 2014 1 commit
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peastman authored
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- 28 May, 2014 1 commit
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Jason Swails authored
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- 21 May, 2014 1 commit
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Jason Swails authored
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- 04 May, 2014 1 commit
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John Chodera (MSKCC) authored
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- 10 Apr, 2014 1 commit
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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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- 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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- 01 Aug, 2013 1 commit
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peastman authored
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