replace c++ style comment in c files
Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.
Breaky breaky!
Removed balance from the Darkside (files)
fix bug in NPAT and NPrT
just some tap changes
Modifications to temper the dipolar strength in the first solvation shell for tap
Modifications to tap. Also correcting changes to the previous merge that were not caught
added gb
Couple of changes for TAP water. Need to parametrize.
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Got rid of write statements and am closer to a working shapes
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
xemacs has been drafted to perform our indentation services
Changed interface name for SGI Compiler
Added destroy methods for Fortran modules.
Added destroy method to clean up memory
cleaned up memory leak fix
Updates to deallocate object in fortran.
Changes to delete atypes...
fixing of the quadrupoles. look! it's divide by 3 like stone says!
added some stuff to clean out module files during "make clean"
quadrupole interactions should be working with a remaining question of interaction magnitude
Altered signs to fix charge-dipole interactions
Make sure electrostatic_module provides data for reaction_field
constant back to correct value
fixed three typos
first run at charge-quadrupole interactions
added some samples
settled on a unit for quadrupoles
added fortran-side support for split dipoles
new electrostatic module
electrostatic unification project fixed an uninitialized variable in Lennard Jones mixing map
adding soft potential to LJ Module
reactionfield get fixed
moved Package variable into subdirectory makefiles to speed up the building process
added dummy subroutine to avoid empty unit, synchronized this dummy routine between C and fortran
separating modules and C/Fortran interface subroutines
merging new_design branch into OOPSE-2.0
Fixed a mixing list bug that slowed down the force loop
current status of the debugging process
Breaky Breaky
Shapes looks like it's working
still debugging
forcefield refactoring for shapes
Changes to help advance shapes
Dear god! It runs and conserves energy!
Added un-busticated fortran files and c/Fortran interfaces
Breaky Breaky. Fixey Fixey.
Added newLJtype to lj module.
Added interface for fortran lj module.
fixed a fortran name problem
Fortran/C++ interface de-obfuscation project appears to be complete! Woo hoo!
Fortran/C++ interface de-obfuscation project (It is a very long story)
fixing some broken fortran stuff
name sanity on the fortran side
Added correct prototypes for C-fortran interface functions.
Added new files for fortran interface.
working on shapes for portability
move mpiSimulation_module to DarkSide
Started work merging shapes
define DEV_ROOT as relative path
change Makefile to relative path
move fortran files around to solve dependency problem
change the #include in source files
Import of OOPSE v. 2.0