fix bug in calculating maxCutoff
switched SimInfo to use a system configuration from SimState rather than arrays from Atom
Changed how cutoffs were handled from C. Now notifyCutoffs in Fortran notifies those who need the information of any changes to cutoffs.
more fixes for box changes
found a bug. Unit vectors were not being updated
fixed the bugs introduced by switching the periodic box to a matrix
Most of the integrator and NVT seem to be working now.
Added volume and enthalpy to status file
fixes for NVT
doing some testing in sticky through Symplectic.
fixed some small things with simError.h
dipoles mostly work, but there is a memory leak somewhere.
Fixes in MPI force calc and in Trappe_Ex parsing.
fixed the compile time bugs, Source builds and links
fixing some compile time bugs
I have implemeted Molecules everywhere I could remember to. will now attempt to compile.
LJ_FF has been converted to the new Molecule model. TraPPE_Ex is currently being updated. SimSetups routines are writtten, but not yet called.
little bug fixes here and there
fixed bug where short range interactions were not being calculated. removed some debug print statements
This commit was generated by cvs2svn to compensate for changes in r377, which included commits to RCS files with non-trunk default branches.
New OOPSE Tree
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