| 1 |
+ |
2004-05-11 11:00 gezelter |
| 2 |
+ |
|
| 3 |
+ |
* libmdtools/: Make.dep, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, |
| 4 |
+ |
fortranWrapDefines.hpp, notifyCutoffs.F90: Fixes to libmdtools to |
| 5 |
+ |
use the simplified cutoff stuff in the BASS library |
| 6 |
+ |
|
| 7 |
+ |
2004-05-10 23:21 gezelter |
| 8 |
+ |
|
| 9 |
+ |
* libBASS/: BASS_interface.cpp, BASS_interface.h, BASSyacc.y, |
| 10 |
+ |
CutoffGroupStamp.cpp, CutoffGroupStamp.hpp, Globals.cpp, |
| 11 |
+ |
Globals.hpp, MakeStamps.cpp, MakeStamps.hpp, Makefile.in, |
| 12 |
+ |
MoleculeStamp.cpp, MoleculeStamp.hpp, interface.c, make_nodes.c, |
| 13 |
+ |
make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h, |
| 14 |
+ |
parse_tree.c: BASS changes for adding CutoffGroups to molecules. |
| 15 |
+ |
Also restructured the plethora of cutoff radii into one |
| 16 |
+ |
cutoffRadius and one switchingRadius. Also removed the |
| 17 |
+ |
useMolecularCutoffs keyword |
| 18 |
+ |
|
| 19 |
+ |
2004-05-10 15:28 tim |
| 20 |
+ |
|
| 21 |
+ |
* ChangeLog, libmdtools/DumpWriter.cpp, src/Makefile.in: optimize |
| 22 |
+ |
DumpWriter |
| 23 |
+ |
|
| 24 |
+ |
2004-05-07 16:36 gezelter |
| 25 |
+ |
|
| 26 |
+ |
* libmdtools/: fSwitchingFunction.h, switch_module.F90: New module |
| 27 |
+ |
for fortran group-based switching function |
| 28 |
+ |
|
| 29 |
+ |
2004-05-07 16:35 gezelter |
| 30 |
+ |
|
| 31 |
+ |
* libmdtools/: Atom.hpp, ForceFields.cpp, Integrator.cpp, |
| 32 |
+ |
Makefile.in, SimInfo.cpp, SimState.cpp, SimState.hpp, |
| 33 |
+ |
calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90, |
| 34 |
+ |
calc_eam.F90, calc_gb.F90, calc_sticky_pair.F90, do_Forces.F90, |
| 35 |
+ |
force_globals.F90, fortranWrapDefines.hpp, mpiComponentPlan.h, |
| 36 |
+ |
mpiSimulation_module.F90, neighborLists.F90, notifyCutoffs.F90, |
| 37 |
+ |
simulation_module.F90: Many changes to get group-based cutoffs to |
| 38 |
+ |
work |
| 39 |
+ |
|
| 40 |
+ |
2004-05-01 13:52 tim |
| 41 |
+ |
|
| 42 |
+ |
* ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, |
| 43 |
+ |
libmdtools/OOPSEMinimizer.cpp, libmdtools/SimInfo.cpp, |
| 44 |
+ |
libmdtools/SimInfo.hpp, libmdtools/calc_charge_charge.F90, |
| 45 |
+ |
libmdtools/do_Forces.F90, libmdtools/fSimulation.h, |
| 46 |
+ |
libmdtools/fortranWrapDefines.hpp, |
| 47 |
+ |
libmdtools/simulation_module.F90: C++ pass groupList to fortran |
| 48 |
+ |
|
| 49 |
+ |
2004-04-29 11:03 tim |
| 50 |
+ |
|
| 51 |
+ |
* ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in |
| 52 |
+ |
calc_charge_charge when using molecular cutoff |
| 53 |
+ |
|
| 54 |
|
2004-04-28 21:11 tim |
| 55 |
|
|
| 56 |
|
* libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an |
| 3160 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3161 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3162 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3163 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3164 |
< |
revision |
| 3163 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3164 |
> |
Tree |
| 3165 |
|
|
| 3166 |
|
2003-03-21 12:42 mmeineke |
| 3167 |
|
|
| 3218 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3219 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3220 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3221 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3222 |
< |
Tree |
| 3221 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3222 |
> |
revision |
| 3223 |
|
|
