Adding experimental branch for calculation of the heatflux based on old version of OpenMD. This will need to be ported to the development branch later.
Adding property set to svn entries
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
removing MPI responsibilities from the lowest level force routines. This is in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen, gay-berne, sticky) to C++
General bug-fixes and other changes to make particle pots work with the Helfand Energy correlation function
fixed thermo bug
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering fixes to make gcc -Wall happier.
Changes for implementing Amber force field: Added Inversions and worked on BaseAtomTypes so that they'd function with the fortran side.
A bunch of minor changes to make MPI compilation faster than the double compilation we do now...
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Massive update to do virials (both atomic and cutoff-group) correctly. The rigid body constraint contributions had been missing and this was masked by the use of cutoff groups...
Added function to calculate volume based on ellipsoid definded by radius of gyration.
Massive changes preparing for release of OOPSE-4: The main difference is that the new MD file format (.md, .dump, .eor) now contains meta-data information along with the configuration information.
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Adding single precision capabilities to c++ side
Adding spherical boundary conditions to LD integrator
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
Cutoff Mixing fixes
added in a 5th order polynomial switching function option
it builds now, but there are known issues - particularly with reaction field...
changes to include the coulombicCorrection selector
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
xemacs has been drafted to perform our indentation services
more memory leak are fixed
First commit of the new restraints code
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
adding OOPSERandNumGen
maximum length defaults to the cutoff radius
more work in dynamicProps
adding one more constructor to Snapshot to create customized DataStorage
adding SelectionManager into SimInfo
merging new_design branch into OOPSE-2.0
Improvements to restraints
fixey fixey the breakey breakey
Fortran/C++ interface de-obfuscation project (It is a very long story)
change the #include in source files
Import of OOPSE v. 2.0
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