- 10 Apr, 2014 3 commits
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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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- 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 5 commits
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peastman authored
Fixed a compilation error in C wrappers
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peastman authored
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peastman authored
Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs
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peastman authored
Install SWIG interface definition to the include directory, so outside plugins can use it when building their Python APIs
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- 02 Apr, 2014 2 commits
- 03 Apr, 2014 1 commit
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peastman authored
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- 28 Mar, 2014 6 commits
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peastman authored
Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to fix hangs on bad structures
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John Chodera (MSKCC) authored
Added step limit for LocalEnergyMinimizer in Modeller.addHydrogens() to prevent hangs with bad structures.
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peastman authored
Add CheckpointReporter
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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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- 27 Mar, 2014 4 commits
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Robert McGibbon authored
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Robert McGibbon authored
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peastman authored
Fixed some bugs in addExtraParticles() that affect the CHARMM polarizable force field
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peastman authored
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