- 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 12 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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peastman authored
Fixed a potential divide by zero
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peastman authored
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peastman authored
loadCheckpoint/createCheckpoint should use bytes
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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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Robert McGibbon authored
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- 18 Mar, 2014 4 commits
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peastman authored
Fixed compilation errors on Windows, plus an error in a test case
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Peter Eastman authored
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peastman authored
Created an optimized CPU implementation of CustomNonbondedForce
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peastman authored
Created RPMDIntegrator::getTotalEnergy()
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- 17 Mar, 2014 4 commits
- 13 Mar, 2014 5 commits
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peastman authored
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peastman authored
Fixed compilation errors on Windows
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Peter Eastman authored
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peastman authored
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peastman authored
Fix Travis-CI
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- 12 Mar, 2014 8 commits
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peastman authored
AMOEBA No Quadrupole Optimization
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Lee-Ping authored
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leeping authored
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leeping authored
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Robert McGibbon authored
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peastman authored
Added option to explicitly set PME parameters
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Robert McGibbon authored
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Robert McGibbon authored
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