| 1 |
+ |
2004-04-27 11:26 tim |
| 2 |
+ |
|
| 3 |
+ |
* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, |
| 4 |
+ |
ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp, |
| 5 |
+ |
fSimulation.h, fortranWrapDefines.hpp: add center of mass of the |
| 6 |
+ |
molecule and massRation into atom class |
| 7 |
+ |
|
| 8 |
+ |
2004-04-26 16:16 mmeineke |
| 9 |
+ |
|
| 10 |
+ |
* libBASS/Globals.cpp: modified the defaults for the system init |
| 11 |
+ |
time and system init state. |
| 12 |
+ |
|
| 13 |
+ |
2004-04-26 09:29 gezelter |
| 14 |
+ |
|
| 15 |
+ |
* libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in |
| 16 |
+ |
calc_charge_charge.F90 |
| 17 |
+ |
|
| 18 |
+ |
2004-04-23 23:31 tim |
| 19 |
+ |
|
| 20 |
+ |
* ChangeLog, libmdtools/AtomVisitor.cpp, |
| 21 |
+ |
libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add |
| 22 |
+ |
reaction field correction to charge-charge interaction |
| 23 |
+ |
|
| 24 |
|
2004-04-22 16:33 tim |
| 25 |
|
|
| 26 |
|
* libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, |
| 3074 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3075 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3076 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3077 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3078 |
< |
revision |
| 3077 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3078 |
> |
Tree |
| 3079 |
|
|
| 3080 |
|
2003-03-21 12:42 mmeineke |
| 3081 |
|
|
| 3132 |
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libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3133 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3134 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3135 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3136 |
< |
Tree |
| 3135 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3136 |
> |
revision |
| 3137 |
|
|
