fixes for fluctuating charges

Revision 1760 - Directory Listing - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (13 years, 10 months ago) by gezelter
Diff to previous 1756 , to selected 1761

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

bugfixes for self interactions (particularly in parallel)

Revision 1754 - Directory Listing - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (13 years, 10 months ago) by jmichalk
Diff to previous 1748 , to selected 1761

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

fixing some bugs, adding Shake

Revision 1740 - Directory Listing - [select for diffs]
Modified Tue Jun 5 18:01:50 2012 UTC (13 years, 10 months ago) by gezelter
Diff to previous 1739 , to selected 1761

Adding the Flucq constraints and objective function for minimization

Moved the propagators for flucq

Revision 1735 - Directory Listing - [select for diffs]
Modified Tue Jun 5 17:50:53 2012 UTC (13 years, 10 months ago) by jmichalk
Diff to previous 1731 , to selected 1761

Moved FluctuatingChargeNVT to the flucq directory

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