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