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.
Bug fixes for GB. Now using strength parameter mixing ideas from Wu et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the dissimilar particle mixing behavior to be the same whichever order the two particles come in. This does require that the force field file to specify explicitly the values for epsilon in the cross (X), side-by-side (S), and end-to-end (E) configurations.
Fixes for compilation under LLVM compiler Bug-fix for switching function in Gay-Berne
Fixed two bugs in new Gay-Berne module. Torque 2 had a sign error, and there was a subtle mixing bug for dissimilar particles in different orderings.
Some fixes for CMake and single precision builds
updated copyright notices
Fixes
Well, the potential energy values are still garbage, but the LJ sample runs.
Added Atypes to new C++ force decomposition.
For efficiency, pointers instead of objects will be passed during main force loop.
a few more tweaks We're getting somewhat closer to deleting fortran.
still busted, but much progress
compiles, builds and runs, but is very slow
Less busted than it was on last check-in, but still won't completely build.
Many changes, and we're not quite done with this phase yet.
Converting Sticky over to C++
Added GB module to the C++ side, got rid of it on the fortran side.
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