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 TRED parameters to forcefield
testing GB, removing CM drift in Langevin Dynamics, fixing a memory leak, adding a visitor
Massive changes for GB code with multiple ellipsoid types (a la Cleaver's paper). Also, changes in hydrodynamics code to make HydroProp a somewhat smarter class (rather than just a struct).
Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)
added DPD molecule type parameters
Changes in Sutton-Chen units
All of the OpenBabel stuff needs to be installed
Changed conversion factor.
Added energy scaling to section parsers.
Add force file.
Changes in forcefield.
Adding .frc file for CLAYFF
adding openbabel data files
Added sutton-chen to makefile.
Added force files for Sutton-Chen and Quantum Sutton-Chen
added a test atom type
Fixing GB parameters
Changed the parameters for the Gay-Berne type
Add parts for the GayBerne LJ
Messing with 2-point water models
Added DIP atom types for 2-point water model
re-added Cl- and Na+
Re-entered the TIP4P-Ew water model. It was apparently wiped earlier this month...
just some tap changes
Modifications to tap. Also correcting changes to the previous merge that were not caught
added gb
Better tap
Couple of changes for TAP water. Need to parametrize.
Changed SHED to TAP
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Added TIP4P-Ew
fixing of the quadrupoles
added Cl- and Na+
Corrected changes to the forcefield files
Chris debugging stuff. HE WILL CHANGE THIS BACK, RIGHT?
quadrupoles for SSD models
minor change
fix a bug in SectionParser (lineNo is not updated)
change the format of DUFF2
Added a charge for Chlorine
forget to set dipole for lipid head group
sync Makefile
remove some useless force fields
adding new format of EAM force field
rename newDUFF.frc to DUFF2.frc
adding new EAM force field files
merge WATER force field into DUFF
change the force constant of bonds
minor fix in DUFF
minor fix in force field file
minor fix
new ForceField format
new DUFF forcefield
adding new format DUFF force field
add Makefile
Import of OOPSE v. 2.0