| 1 |
+ |
2004-05-07 16:36 gezelter |
| 2 |
+ |
|
| 3 |
+ |
* libmdtools/: fSwitchingFunction.h, switch_module.F90: New module |
| 4 |
+ |
for fortran group-based switching function |
| 5 |
+ |
|
| 6 |
+ |
2004-05-07 16:35 gezelter |
| 7 |
+ |
|
| 8 |
+ |
* libmdtools/: Atom.hpp, ForceFields.cpp, Integrator.cpp, |
| 9 |
+ |
Makefile.in, SimInfo.cpp, SimState.cpp, SimState.hpp, |
| 10 |
+ |
calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90, |
| 11 |
+ |
calc_eam.F90, calc_gb.F90, calc_sticky_pair.F90, do_Forces.F90, |
| 12 |
+ |
force_globals.F90, fortranWrapDefines.hpp, mpiComponentPlan.h, |
| 13 |
+ |
mpiSimulation_module.F90, neighborLists.F90, notifyCutoffs.F90, |
| 14 |
+ |
simulation_module.F90: Many changes to get group-based cutoffs to |
| 15 |
+ |
work |
| 16 |
+ |
|
| 17 |
+ |
2004-05-01 13:52 tim |
| 18 |
+ |
|
| 19 |
+ |
* ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp, |
| 20 |
+ |
libmdtools/OOPSEMinimizer.cpp, libmdtools/SimInfo.cpp, |
| 21 |
+ |
libmdtools/SimInfo.hpp, libmdtools/calc_charge_charge.F90, |
| 22 |
+ |
libmdtools/do_Forces.F90, libmdtools/fSimulation.h, |
| 23 |
+ |
libmdtools/fortranWrapDefines.hpp, |
| 24 |
+ |
libmdtools/simulation_module.F90: C++ pass groupList to fortran |
| 25 |
+ |
|
| 26 |
+ |
2004-04-29 11:03 tim |
| 27 |
+ |
|
| 28 |
+ |
* ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in |
| 29 |
+ |
calc_charge_charge when using molecular cutoff |
| 30 |
+ |
|
| 31 |
+ |
2004-04-28 21:11 tim |
| 32 |
+ |
|
| 33 |
+ |
* libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an |
| 34 |
+ |
unmatched c/fortran interface |
| 35 |
+ |
|
| 36 |
+ |
2004-04-28 18:09 tim |
| 37 |
+ |
|
| 38 |
+ |
* ChangeLog, libmdtools/Integrator.hpp, libmdtools/ZConstraint.cpp: |
| 39 |
+ |
keep the previous position of cantilever in SMD |
| 40 |
+ |
|
| 41 |
+ |
2004-04-28 17:34 tim |
| 42 |
+ |
|
| 43 |
+ |
* ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp, |
| 44 |
+ |
libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug |
| 45 |
+ |
in Molecule.cpp which initialize massRatio before creat the array. |
| 46 |
+ |
fix two bugs in ZconsVisitor |
| 47 |
+ |
|
| 48 |
+ |
2004-04-28 17:06 gezelter |
| 49 |
+ |
|
| 50 |
+ |
* libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: |
| 51 |
+ |
Adding molecular cutoffs |
| 52 |
+ |
|
| 53 |
+ |
2004-04-28 16:39 gezelter |
| 54 |
+ |
|
| 55 |
+ |
* libmdtools/: calc_charge_charge.F90, do_Forces.F90, |
| 56 |
+ |
fSimulation.h, force_globals.F90, simulation_module.F90: work on |
| 57 |
+ |
molecular cutoffs |
| 58 |
+ |
|
| 59 |
+ |
2004-04-28 16:39 gezelter |
| 60 |
+ |
|
| 61 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to |
| 62 |
+ |
Globals |
| 63 |
+ |
|
| 64 |
|
2004-04-27 11:26 tim |
| 65 |
|
|
| 66 |
|
* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, |
