more checks for parallel molIndex stuff
Bug fixes in the SelectionEvaluator and SelectionCompiler Added print option in Restraints
Added missing restraint file
Added new restraint infrastructure Added MolecularRestraints Added ObjectRestraints Added RestraintStamp Updated thermodynamic integration to use ObjectRestraints Added Quaternion mathematics for twist swing decompositions Significantly updated RestWriter and RestReader to use dump-like files Added selections for x, y, and z coordinates of atoms Removed monolithic Restraints class Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody Added some rotational capabilities to prinicpalAxisCalculator
updating configure process
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
fixes to zang writing
converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
MPI thermodynamic integration works now.
fixes for mpi thermodynamic integration, close to fully working...
Adding single precision capabilities to c++ side
added default restraint spring constants into Globals
rewrite Globals
xemacs has been drafted to perform our indentation services
added some samples
fixed a bug in MPI restraints
Oops... MPI now builds...
fixes to restraints
fixing restraints
First commit of the new restraints code
moved Package variable into subdirectory makefiles to speed up the building process
Improvements to restraints
working towards parallel restraints
Chris doesn't know about the OOPSE-2.0 directory structure yet
made the file reading in restraints more intelligent - no longer gives uninformative seg faults
define DEV_ROOT as relative path
change Makefile to relative path
change the #include in source files
Import of OOPSE v. 2.0