- 15 Apr, 2014 4 commits
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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- 14 Apr, 2014 1 commit
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Jason Swails authored
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- 12 Apr, 2014 2 commits
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Jason Swails authored
parameters to a ProteinStructure before calling createSystem.
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- 11 Apr, 2014 4 commits
- 10 Apr, 2014 7 commits
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Jason Swails authored
really used CMake in-depth before). Hopefully this fixes the Travis-CI build failures.
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Jason Swails authored
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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
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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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peastman authored
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- 09 Apr, 2014 15 commits
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peastman authored
Make element basically immutable
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Jason Swails authored
correct list of modules (the existing list was for the ParmEd implementation which separated out the OpenMM integration so not having it was not fatal).
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Jason Swails authored
Add a test case and example for running with CHARMM files.
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
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Jason Swails authored
Currently gives exactly the same energy as the same files passed through chamber (which, in turn, was validated to machine precision against CHARMM itself).
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peastman authored
Disable OpenCL platform on known-buggy macs
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peastman authored
units on getPMEParameters
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peastman authored
Change API reference links to 6.0
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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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Robert McGibbon authored
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- 06 Apr, 2014 1 commit
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- 05 Apr, 2014 3 commits
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peastman authored
Fix broken Python wrappers
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John Chodera (MSKCC) authored
A previous commit had changed OpenMM_headers.i to OpenMMSwigHeaders.i without changing the corresponding include statement in OpenMM.i.
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Jason Swails authored
from all .cpp and .h files.
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- 04 Apr, 2014 3 commits