| 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 |
+ |
* 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 |
+ |
Adding molecular cutoffs |
| 22 |
+ |
|
| 23 |
+ |
2004-04-28 16:39 gezelter |
| 24 |
+ |
|
| 25 |
+ |
* libmdtools/: calc_charge_charge.F90, do_Forces.F90, |
| 26 |
+ |
fSimulation.h, force_globals.F90, simulation_module.F90: work on |
| 27 |
+ |
molecular cutoffs |
| 28 |
+ |
|
| 29 |
+ |
2004-04-28 16:39 gezelter |
| 30 |
+ |
|
| 31 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to |
| 32 |
+ |
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 |
+ |
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 |
+ |
2004-04-22 16:33 tim |
| 58 |
+ |
|
| 59 |
+ |
* libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp, |
| 60 |
+ |
Thermo.cpp, calc_charge_charge.F90, do_Forces.F90: change the |
| 61 |
+ |
calculation of pressure tensor |
| 62 |
+ |
|
| 63 |
+ |
2004-04-22 09:55 tim |
| 64 |
+ |
|
| 65 |
+ |
* libmdtools/: DumpReader.cpp, InitializeFromFile.cpp: fixed |
| 66 |
+ |
another bug in InitFromFile. MPI verion of OOPSE is working again |
| 67 |
+ |
|
| 68 |
+ |
2004-04-21 22:29 tim |
| 69 |
+ |
|
| 70 |
+ |
* libmdtools/: AtomVisitor.cpp, DumpReader.cpp, DumpWriter.cpp, |
| 71 |
+ |
InitializeFromFile.cpp, NPT.cpp, NVT.cpp, OtherVisitor.cpp, |
| 72 |
+ |
SimSetup.cpp, calc_charge_charge.F90, mpiSimulation.cpp: fixed two |
| 73 |
+ |
bugs in MPI version of InitfromFile and one unmatch MPI command in |
| 74 |
+ |
DumpWriter |
| 75 |
+ |
|
| 76 |
+ |
2004-04-21 00:32 tim |
| 77 |
+ |
|
| 78 |
+ |
* libmdtools/Functor.hpp, libmdtools/LinearCons.cpp, |
| 79 |
+ |
libmdtools/LinearCons.hpp, utils/CmdlineZsub.c, |
| 80 |
+ |
utils/CmdlineZsub.h, utils/zsub.cpp, utils/zsub.ggo: remove some |
| 81 |
+ |
useless files |
| 82 |
+ |
|
| 83 |
+ |
2004-04-20 11:56 tim |
| 84 |
+ |
|
| 85 |
+ |
* libmdtools/: Integrator.cpp, NVT.cpp, OtherVisitor.cpp, |
| 86 |
+ |
SimInfo.cpp, Thermo.cpp, Thermo.hpp: fixed getCOMVel and |
| 87 |
+ |
velocitize at thermo |
| 88 |
+ |
|
| 89 |
+ |
2004-04-20 00:39 tim |
| 90 |
+ |
|
| 91 |
+ |
* ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp, |
| 92 |
+ |
libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp, |
| 93 |
+ |
libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp, |
| 94 |
+ |
libmdtools/DirectionalAtom.hpp, libmdtools/GenericData.hpp, |
| 95 |
+ |
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 96 |
+ |
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 97 |
+ |
utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, |
| 98 |
+ |
utils/Dump2XYZCmd.h: DUMP2XYZ 0.99 version |
| 99 |
+ |
|
| 100 |
+ |
2004-04-19 17:13 gezelter |
| 101 |
+ |
|
| 102 |
+ |
* libmdtools/: Atom.cpp, Integrator.cpp, NVT.cpp, SimInfo.cpp, |
| 103 |
+ |
Thermo.cpp: Fixed a charge bug |
| 104 |
+ |
|
| 105 |
|
2004-04-19 15:54 tim |
| 106 |
|
|
| 107 |
|
* libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp, |
