Commits · ff270126a3825f81811e9bfcf6a92b5518bb776b · tsoc / openmm

25 Oct, 2016 1 commit
- Merge pull request #1652 from peastman/singular · ff270126
  peastman authored Oct 25, 2016
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Handle singular matrix in DIIS
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  ff270126
24 Oct, 2016 2 commits
- Handle singular matrix in DIIS · ca4bbc18
  Peter Eastman authored Oct 24, 2016
  
  ca4bbc18
- Merge pull request #1647 from peastman/polarizationzero · 5f509089
  peastman authored Oct 24, 2016
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Support multipoles with polarization set to 0
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  5f509089
20 Oct, 2016 3 commits
- Support multipoles with polarization set to 0 · effb1f57
  Peter Eastman authored Oct 20, 2016
  
  effb1f57
- Merge pull request #1646 from peastman/zonly · 9480ec98
  peastman authored Oct 20, 2016
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Fixed errors with multipoles set to ZOnly mode
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  9480ec98
- Fixed errors with multipoles set to ZOnly mode · f6d209af
  Peter Eastman authored Oct 20, 2016
  
  f6d209af
18 Oct, 2016 9 commits
- Merge pull request #1642 from peastman/radius · 1f78252a
  peastman authored Oct 18, 2016
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Fixed bug computing neighbor list
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  1f78252a
- Fixed bug in OpenCL as well · 2c47f7b2
  Peter Eastman authored Oct 18, 2016
  
  2c47f7b2
- Fixed bug computing neighbor list · 556dddb6
  Peter Eastman authored Oct 18, 2016
  
  556dddb6
- Merge pull request #1640 from peastman/diis · 5ea8680f
  peastman authored Oct 18, 2016
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Solve DIIS matrix on GPU
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  5ea8680f
- Merge pull request #1641 from jchodera/gb-cleanup · d1caf109
  peastman authored Oct 18, 2016
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Change variable 'q' to 'charge' in custom gb models
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  d1caf109
- Added a missing fabs() · c0538e1f
  Peter Eastman authored Oct 18, 2016
  
  c0538e1f
- Merge pull request #1639 from jchodera/update-docs · 38d967b2
  peastman authored Oct 18, 2016
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Update docstrings to specify units and domain for torsions
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  38d967b2
- Change variable 'q' to 'charge' in custom gb models · d02f75ff
  John Chodera (MSKCC) authored Oct 18, 2016
  
  d02f75ff
- Fix API docs · ef4e38b9
  John Chodera (MSKCC) authored Oct 17, 2016
  
  ef4e38b9
17 Oct, 2016 4 commits
- Solve DIIS matrix on GPU · 805bba93
  Peter Eastman authored Oct 17, 2016
  
  805bba93
- Update theory and API docs with correct dihedral range. · 8ae2ee1b
  jchodera authored Oct 17, 2016
  
  8ae2ee1b
- Merge pull request #1618 from jchodera/fix-mts · e5be7821
  peastman authored Oct 17, 2016
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Fix precision issue in MTSIntegrator
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  e5be7821
- Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify... · 0a1895d3
  jchodera authored Oct 17, 2016
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Update docstrings of CustomCompoundBondForce and CustomTorsionForce to specify units and domain of torsion
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  0a1895d3
15 Oct, 2016 3 commits
- Remove noop · 763cbaa1
  John Chodera (MSKCC) authored Oct 15, 2016
  
  763cbaa1
- Add tests of MTS integrator. · d8f96b30
  John Chodera (MSKCC) authored Oct 15, 2016
  
  d8f96b30
- Merge remote-tracking branch 'upstream/master' into fix-mts · 669e314e
  John Chodera (MSKCC) authored Oct 15, 2016
  
  669e314e
14 Oct, 2016 1 commit
- Merge pull request #1632 from peastman/pairs · 388bf972
  peastman authored Oct 14, 2016
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Fine grained pair list of nonbonded interactions
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  388bf972
13 Oct, 2016 8 commits
- Merge pull request #1630 from peastman/bug · 064a781f
  peastman authored Oct 13, 2016
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Fixed bug computing energies without forces
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  064a781f
- Merge pull request #1631 from jchodera/fix-travis · 89f8a27e
  peastman authored Oct 13, 2016
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Fix AMD APP SDK path
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  89f8a27e
- Fix AMD APP SDK path · e9978966
  jchodera authored Oct 13, 2016
  
  e9978966
- Fixed bug computing energies without forces · 1ded9a60
  Peter Eastman authored Oct 13, 2016
  
  1ded9a60
- Further improvements to pair list · 7c911459
  Peter Eastman authored Oct 13, 2016
  
  7c911459
- Merge pull request #1629 from peastman/warning · 65be5156
  peastman authored Oct 13, 2016
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Remove warning about runtime compiler on CUDA 8.0
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  65be5156
- Remove warning about runtime compiler on CUDA 8.0 · fd91f608
  Peter Eastman authored Oct 13, 2016
  
  fd91f608
- Merge pull request #1628 from peastman/variable · 32d2707c
  peastman authored Oct 13, 2016
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Fixed bug in reference implementation of VariableLangevinIntegrator
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  32d2707c
11 Oct, 2016 2 commits
- Merge pull request #1623 from peastman/pythonderivs · 49cb1b43
  peastman authored Oct 11, 2016
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Python API for parameter derivatives
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  49cb1b43
- Fixed bug in reference implementation of VariableLangevinIntegrator · 38f8ffb5
  Peter Eastman authored Oct 11, 2016
  
  38f8ffb5
10 Oct, 2016 2 commits
- Python API for parameter derivatives · 2c467990
  Peter Eastman authored Oct 10, 2016
  
  2c467990
- Merge pull request #1621 from jchodera/fix-readme · 7e114fb5
  peastman authored Oct 10, 2016
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README updates
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  7e114fb5
09 Oct, 2016 5 commits
- Remove out-of-date OpenMM 6.3 C++ and Python docs links · 6516827a
  John Chodera (MSKCC) authored Oct 09, 2016
  
  6516827a
- Move badges to top · ba62fa60
  John Chodera (MSKCC) authored Oct 09, 2016
  
  ba62fa60
- Remove other openmm-dev travis badge · b2e14e0b
  John Chodera (MSKCC) authored Oct 09, 2016
  
  b2e14e0b
- Fix badge path · 60d9bca5
  John Chodera (MSKCC) authored Oct 09, 2016
  
  60d9bca5
- Remove openmm-dev conda badge and update openmm anaconda badge · a395be30
  John Chodera (MSKCC) authored Oct 09, 2016
  
  a395be30