| 1 |
+ |
2004-06-11 14:46 gezelter |
| 2 |
+ |
|
| 3 |
+ |
* libmdtools/notifyCutoffs.F90: nicer error message formatting |
| 4 |
+ |
|
| 5 |
+ |
2004-06-11 14:24 gezelter |
| 6 |
+ |
|
| 7 |
+ |
* libmdtools/: Make.dep, Makefile.in: Fixed dependency bug (we |
| 8 |
+ |
hope) |
| 9 |
+ |
|
| 10 |
+ |
2004-06-11 12:16 tim |
| 11 |
+ |
|
| 12 |
+ |
* ChangeLog, libBASS/MoleculeStamp.cpp, |
| 13 |
+ |
libmdtools/ConstraintAlgorithm.cpp, |
| 14 |
+ |
libmdtools/ConstraintAlgorithm.hpp, |
| 15 |
+ |
libmdtools/ConstraintElement.cpp, libmdtools/DumpReader.cpp, |
| 16 |
+ |
libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, |
| 17 |
+ |
libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
| 18 |
+ |
libmdtools/Integrator.hpp, libmdtools/Make.dep, |
| 19 |
+ |
libmdtools/Mat3x3d.cpp, libmdtools/Mat3x3d.hpp, libmdtools/NPT.cpp, |
| 20 |
+ |
libmdtools/NVT.cpp, libmdtools/Rattle.hpp, libmdtools/Roll.cpp, |
| 21 |
+ |
libmdtools/Roll.hpp: roll in progress |
| 22 |
+ |
|
| 23 |
+ |
2004-06-11 11:46 gezelter |
| 24 |
+ |
|
| 25 |
+ |
* samples/metals/Au.bass: Sample now does variant |
| 26 |
+ |
|
| 27 |
+ |
2004-06-11 11:46 gezelter |
| 28 |
+ |
|
| 29 |
+ |
* libmdtools/EAM_FF.cpp: General fixes for formatting |
| 30 |
+ |
|
| 31 |
+ |
2004-06-11 11:45 gezelter |
| 32 |
+ |
|
| 33 |
+ |
* forceFields/: Ag.VC.funcfl, Al.VC.funcfl, Au.VC.funcfl, |
| 34 |
+ |
Cu.VC.funcfl, Ni.VC.funcfl, Pd.VC.funcfl, Pt.VC.funcfl: Converted |
| 35 |
+ |
D's to E's in the funcfl files so that C can read them. |
| 36 |
+ |
|
| 37 |
+ |
2004-06-11 11:35 gezelter |
| 38 |
+ |
|
| 39 |
+ |
* forceFields/: Ag.VC.funcfl, Ag.Voter.eam, Ag.u3.eam, |
| 40 |
+ |
Ag.u3.funcfl, Ag.u6.eam, Ag.u6.funcfl, Al.VC.funcfl, Al.Voter.eam, |
| 41 |
+ |
Au.VC.funcfl, Au.Voter.eam, Au.u3.eam, Au.u3.funcfl, Au.u6.eam, |
| 42 |
+ |
Au.u6.funcfl, Cu.VC.funcfl, Cu.Voter.eam, Cu.u3.eam, Cu.u3.funcfl, |
| 43 |
+ |
Cu.u6.eam, Cu.u6.funcfl, EAM.VC.frc, EAM.Voter.frc, EAM.frc, |
| 44 |
+ |
EAM.u3.frc, EAM.u6.frc, Ni.VC.funcfl, Ni.Voter.eam, Ni.u3.eam, |
| 45 |
+ |
Ni.u3.funcfl, Ni.u6.eam, Ni.u6.funcfl, Pd.VC.funcfl, Pd.Voter.eam, |
| 46 |
+ |
Pd.u3.eam, Pd.u3.funcfl, Pd.u6.eam, Pd.u6.funcfl, Pt.VC.funcfl, |
| 47 |
+ |
Pt.u3.eam, Pt.u3.funcfl, Pt.u6.eam, Pt.u6.funcfl: changing file |
| 48 |
+ |
extensions to be more in line with what's actually in the file |
| 49 |
+ |
|
| 50 |
+ |
2004-06-11 10:31 gezelter |
| 51 |
+ |
|
| 52 |
+ |
* forceFields/: Ag.Voter.eam, Ag.u3.eam, Ag.u6.eam, Al.Voter.eam, |
| 53 |
+ |
Au.Voter.eam, Au.u3.eam, Au.u6.eam, Cu.Voter.eam, Cu.u3.eam, |
| 54 |
+ |
Cu.u6.eam, EAM.frc, EAM.u6.frc, Ni.Voter.eam, Ni.u3.eam, Ni.u6.eam, |
| 55 |
+ |
Pd.Voter.eam, Pd.u3.eam, Pd.u6.eam, Pt.u3.eam, Pt.u6.eam, |
| 56 |
+ |
ag.u3.eam, au.u3.eam, cu.u3.eam, ni.u3.eam, pd.u3.eam, pt.u3.eam: |
| 57 |
+ |
Added a bunch of files for EAM variants |
| 58 |
+ |
|
| 59 |
+ |
2004-06-11 09:14 gezelter |
| 60 |
+ |
|
| 61 |
+ |
* samples/metals/Au.bass: Modified EAM to use forceFieldVariant, |
| 62 |
+ |
show sample in Au.bass |
| 63 |
+ |
|
| 64 |
+ |
2004-06-11 09:14 gezelter |
| 65 |
+ |
|
| 66 |
+ |
* libmdtools/: EAM_FF.cpp, ForceFields.hpp, SimSetup.cpp, |
| 67 |
+ |
SimSetup.hpp: Modified EAM to use forceFieldVariant |
| 68 |
+ |
|
| 69 |
+ |
2004-06-11 09:13 gezelter |
| 70 |
+ |
|
| 71 |
+ |
* libBASS/: Globals.cpp, Globals.hpp: Added forceFieldVariant |
| 72 |
+ |
global |
| 73 |
+ |
|
| 74 |
+ |
2004-06-10 17:15 gezelter |
| 75 |
+ |
|
| 76 |
+ |
* forceFields/: EAM.Voter.frc, EAM.frc, EAM.u3.frc, EAM_FF.frc, |
| 77 |
+ |
ag.u3.eam, agu3.eam, au.u3.eam, auu3.eam, backup.DUFF.frc, |
| 78 |
+ |
cu.u3.eam, cuu3.eam, ni.u3.eam, niu3.eam, pd.u3.eam, pdu3.eam, |
| 79 |
+ |
pt.u3.eam, ptu3.eam: reorg of EAM force fields to have variants |
| 80 |
+ |
|
| 81 |
+ |
2004-06-10 12:09 chrisfen |
| 82 |
+ |
|
| 83 |
+ |
* libmdtools/ForceFields.cpp: Fixed a thermodynamic integration |
| 84 |
+ |
issue. Force and torque scaling loops over atoms, not stuntdoubles |
| 85 |
+ |
|
| 86 |
+ |
2004-06-10 10:00 gezelter |
| 87 |
+ |
|
| 88 |
+ |
* libBASS/: MakeStamps.cpp, MoleculeStamp.cpp: Removed debugging |
| 89 |
+ |
printf statements |
| 90 |
+ |
|
| 91 |
+ |
2004-06-10 09:59 gezelter |
| 92 |
+ |
|
| 93 |
+ |
* libBASS/: MakeStamps.cpp, MoleculeStamp.cpp, make_nodes.c: Fixed |
| 94 |
+ |
indexing bug in stamps |
| 95 |
+ |
|
| 96 |
|
2004-06-09 11:59 tim |
| 97 |
|
|
| 98 |
|
* ChangeLog, libmdtools/Roll.cpp: Roll in progress |
| 3733 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3734 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3735 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3736 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3737 |
< |
revision |
| 3736 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3737 |
> |
Tree |
| 3738 |
|
|
| 3739 |
|
2003-03-21 12:42 mmeineke |
| 3740 |
|
|
| 3791 |
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 3792 |
|
libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp, |
| 3793 |
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 3794 |
< |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE |
| 3795 |
< |
Tree |
| 3794 |
> |
libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial |
| 3795 |
> |
revision |
| 3796 |
|
|
