[ViewVC] Log of: OpenMD/branches/development/src/flucq/FluctuatingChargePropagator.cpp

Revision 1870 - (view) (annotate) - [select for diffs]
Modified Tue May 7 19:09:54 2013 UTC (11 years, 11 months ago) by gezelter
File length: 4476 byte(s)
Diff to previous 1850

Chasing down bugs in the TIP4P_FQ model.

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Modified Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File length: 4367 byte(s)
Diff to previous 1768

Fixed a widespread typo in the license

Revision 1768 - (view) (annotate) - [select for diffs]
Modified Sat Jul 7 03:59:27 2012 UTC (12 years, 9 months ago) by gezelter
File length: 4366 byte(s)
Diff to previous 1766

Fixed a bug in the FluctuatingChargeLangevin propagator, updated some samples.

Revision 1766 - (view) (annotate) - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 9 months ago) by gezelter
File length: 4369 byte(s)
Diff to previous 1761

Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.

Revision 1761 - (view) (annotate) - [select for diffs]
Modified Fri Jun 22 20:01:37 2012 UTC (12 years, 10 months ago) by gezelter
File length: 4371 byte(s)
Diff to previous 1760

fixes for fluctuating charges

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Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
File length: 4750 byte(s)
Diff to previous 1756

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

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Modified Mon Jun 18 18:23:20 2012 UTC (12 years, 10 months ago) by gezelter
File length: 5100 byte(s)
Diff to previous 1754

bugfixes for self interactions (particularly in parallel)

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Modified Wed Jun 13 14:45:59 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 4758 byte(s)
Diff to previous 1748

Removed a line in Integrator.cpp where the forceMan_ was being initialized too early. Additionally, added a dummy value for rCut_ in ForceManager.cpp::setupCutoffs. JRM

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Modified Wed Jun 6 19:54:09 2012 UTC (12 years, 10 months ago) by gezelter
File length: 4256 byte(s)
Diff to previous 1739

fixing some bugs, adding Shake

Revision 1739 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:58:55 2012 UTC (12 years, 10 months ago) by gezelter
File length: 4194 byte(s)
Diff to previous 1731

Moved the propagators for flucq

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Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
File length: 4054 byte(s)
Copied from: branches/development/src/integrators/FluctuatingChargePropagator.cpp revision 1730
Diff to previous 1718

Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.

Revision 1718 - (view) (annotate) - [select for diffs]
Added Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
Original Path: branches/development/src/integrators/FluctuatingChargePropagator.cpp
File length: 4054 byte(s)

Adding fluctuating charges, still a work in progress

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