 ../
|
fSimulation.h
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
Thermo.hpp
|
2917
(19 years ago)
by chrisfen:
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
|
|
Thermo.cpp
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
Stats.hpp
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
Stats.cpp
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
SnapshotManager.hpp
|
2204
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
Snapshot.hpp
|
3110
(18 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
|
|
Snapshot.cpp
|
3110
(18 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
|
|
SimSnapshotManager.hpp
|
2204
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
SimSnapshotManager.cpp
|
2204
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
SimInfo.hpp
|
3129
(18 years ago)
by chrisfen:
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
|
|
SimInfo.cpp
|
3129
(18 years ago)
by chrisfen:
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
|
|
SimCreator.hpp
|
2982
(19 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
|
|
SimCreator.cpp
|
3136
(18 years ago)
by chuckv:
Removed debug message from simcreator.
|
|
Register.hpp
|
2443
(19 years ago)
by tim:
register openbabel readers/writers
|
|
Register.cpp
|
3060
(19 years ago)
by gezelter:
fixes for open babel
|
|
MoleculeCreator.hpp
|
2204
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
MoleculeCreator.cpp
|
2508
(19 years ago)
by gezelter:
made some minor changes to allow compilation with the portland group
compilers
|
|
Makefile
|
2006
(20 years ago)
by tim:
more work in dynamicProps
|
|
ForceManager.hpp
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
ForceManager.cpp
|
3126
(18 years ago)
by gezelter:
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
|
|
Exclude.hpp
|
2448
(19 years ago)
by tim:
OptionSectionParser get compiled
|
|
Exclude.cpp
|
2448
(19 years ago)
by tim:
OptionSectionParser get compiled
|
|
DataStorage.hpp
|
3102
(18 years ago)
by gezelter:
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
|
|
DataStorage.cpp
|
3102
(18 years ago)
by gezelter:
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
|
|
BlockSnapshotManager.hpp
|
3104
(18 years ago)
by gezelter:
Fixing an implementation problem
|
|
BlockSnapshotManager.cpp
|
3104
(18 years ago)
by gezelter:
Fixing an implementation problem
|
