MERGE OpenMD trunk changes 1803:1811 into development branch
Merging trunk changes back to development branch
test
Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
fixing the build system
removing cruft from build system
Bug squashing
More modifications for paralllel rewrite
fixing c/fortran bugs
Creating busticated version of OpenMD
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
Fixes for Torsions and Inversions, Amber is mostly working now.
Fixed Makefile problems with the samples and added several missing makefiles.
fixed a bug where the pressure tensor wouldn't update for atoms in the switching region when # of atoms in a group = 1
fixed a few bugs
Fixing the builders to prepare for OOPSE-4 release
converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
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.
splined up sticky
Many performance improvements
added a cubic spline to switcheroo
remove deprecated keywords from samples
just playing around - we need to refresh all the samples sometime soon...
playing with switching functions
Equilibrated the sample
Just a longer test
remove argon.dump and argon.eor from Makefile
Remove some Makefile.in
add Makefile to sample directory
Import of OOPSE v. 2.0