1 |
+ |
2004-04-29 11:03 tim |
2 |
+ |
|
3 |
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* ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in |
4 |
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calc_charge_charge when using molecular cutoff |
5 |
+ |
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6 |
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2004-04-28 21:11 tim |
7 |
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|
8 |
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* libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an |
9 |
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unmatched c/fortran interface |
10 |
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|
11 |
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2004-04-28 18:09 tim |
12 |
+ |
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13 |
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* ChangeLog, libmdtools/Integrator.hpp, libmdtools/ZConstraint.cpp: |
14 |
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keep the previous position of cantilever in SMD |
15 |
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16 |
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2004-04-28 17:34 tim |
17 |
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18 |
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* ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp, |
19 |
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libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug |
20 |
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in Molecule.cpp which initialize massRatio before creat the array. |
21 |
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fix two bugs in ZconsVisitor |
22 |
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|
23 |
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2004-04-28 17:06 gezelter |
24 |
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|
25 |
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* libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp: |
26 |
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Adding molecular cutoffs |
27 |
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|
28 |
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2004-04-28 16:39 gezelter |
29 |
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|
30 |
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* libmdtools/: calc_charge_charge.F90, do_Forces.F90, |
31 |
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fSimulation.h, force_globals.F90, simulation_module.F90: work on |
32 |
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molecular cutoffs |
33 |
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|
34 |
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2004-04-28 16:39 gezelter |
35 |
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|
36 |
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* libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to |
37 |
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Globals |
38 |
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|
39 |
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2004-04-27 11:26 tim |
40 |
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|
41 |
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* libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp, |
42 |
+ |
ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp, |
43 |
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fSimulation.h, fortranWrapDefines.hpp: add center of mass of the |
44 |
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molecule and massRation into atom class |
45 |
+ |
|
46 |
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2004-04-26 16:16 mmeineke |
47 |
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|
48 |
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* libBASS/Globals.cpp: modified the defaults for the system init |
49 |
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time and system init state. |
50 |
+ |
|
51 |
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2004-04-26 09:29 gezelter |
52 |
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|
53 |
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* libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in |
54 |
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calc_charge_charge.F90 |
55 |
+ |
|
56 |
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2004-04-23 23:31 tim |
57 |
+ |
|
58 |
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* ChangeLog, libmdtools/AtomVisitor.cpp, |
59 |
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libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add |
60 |
+ |
reaction field correction to charge-charge interaction |
61 |
+ |
|
62 |
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2004-04-22 16:33 tim |
63 |
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|
64 |
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* libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, |
3112 |
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libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
3113 |
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libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
3114 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
3115 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
3116 |
< |
revision |
3115 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
3116 |
> |
Tree |
3117 |
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|
3118 |
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2003-03-21 12:42 mmeineke |
3119 |
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|
3170 |
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libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
3171 |
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libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
3172 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
3173 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
3174 |
< |
Tree |
3173 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
3174 |
> |
revision |
3175 |
|
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