1 |
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2004-04-28 17:34 tim |
2 |
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3 |
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* ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp, |
4 |
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libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug |
5 |
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in Molecule.cpp which initialize massRatio before creat the array. |
6 |
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fix two bugs in ZconsVisitor |
7 |
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8 |
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2004-04-28 17:06 gezelter |
9 |
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10 |
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* libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: |
11 |
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Adding molecular cutoffs |
12 |
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13 |
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2004-04-28 16:39 gezelter |
14 |
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15 |
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* libmdtools/: calc_charge_charge.F90, do_Forces.F90, |
16 |
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fSimulation.h, force_globals.F90, simulation_module.F90: work on |
17 |
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molecular cutoffs |
18 |
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|
19 |
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2004-04-28 16:39 gezelter |
20 |
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21 |
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* libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to |
22 |
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Globals |
23 |
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24 |
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2004-04-27 11:26 tim |
25 |
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26 |
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* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, |
27 |
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ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp, |
28 |
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fSimulation.h, fortranWrapDefines.hpp: add center of mass of the |
29 |
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molecule and massRation into atom class |
30 |
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31 |
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2004-04-26 16:16 mmeineke |
32 |
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33 |
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* libBASS/Globals.cpp: modified the defaults for the system init |
34 |
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time and system init state. |
35 |
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36 |
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2004-04-26 09:29 gezelter |
37 |
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38 |
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* libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in |
39 |
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calc_charge_charge.F90 |
40 |
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41 |
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2004-04-23 23:31 tim |
42 |
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43 |
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* ChangeLog, libmdtools/AtomVisitor.cpp, |
44 |
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libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add |
45 |
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reaction field correction to charge-charge interaction |
46 |
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47 |
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2004-04-22 16:33 tim |
48 |
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49 |
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* libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, |
3097 |
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libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
3098 |
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libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
3099 |
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libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
3100 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
3101 |
< |
revision |
3100 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
3101 |
> |
Tree |
3102 |
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3103 |
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2003-03-21 12:42 mmeineke |
3104 |
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3155 |
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libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
3156 |
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libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
3157 |
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libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
3158 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
3159 |
< |
Tree |
3158 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
3159 |
> |
revision |
3160 |
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