 ../
|
BlockSnapshotManager.cpp
|
3404
(16 years ago)
by gezelter:
Fixed a bug in BlockSnapshotManager.
|
|
BlockSnapshotManager.hpp
|
3404
(16 years ago)
by gezelter:
Fixed a bug in BlockSnapshotManager.
|
|
DataStorage.cpp
|
3397
(16 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
|
|
DataStorage.hpp
|
3397
(16 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
|
|
Exclude.cpp
|
2448
(18 years ago)
by tim:
OptionSectionParser get compiled
|
|
Exclude.hpp
|
2448
(18 years ago)
by tim:
OptionSectionParser get compiled
|
|
ForceManager.cpp
|
3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
|
|
ForceManager.hpp
|
3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
|
|
Makefile
|
3342
(16 years ago)
by gezelter:
updating configure process
|
|
MoleculeCreator.cpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
MoleculeCreator.hpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
Register.cpp
|
3424
(16 years ago)
by gezelter:
Adding infrastructure for Amber force field.
|
|
Register.hpp
|
3319
(16 years ago)
by gezelter:
Removed older version of openbabel from our code. We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need. Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.
|
|
SimCreator.cpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
SimCreator.hpp
|
2982
(18 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.
|
|
SimInfo.cpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
SimInfo.hpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
SimSnapshotManager.cpp
|
2204
(19 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
SimSnapshotManager.hpp
|
3397
(16 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
|
|
Snapshot.cpp
|
3110
(17 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
|
|
Snapshot.hpp
|
3432
(16 years ago)
by gezelter:
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
|
|
SnapshotManager.hpp
|
2204
(19 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
|
|
Stats.cpp
|
3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
|
|
Stats.hpp
|
3430
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
|
|
Thermo.cpp
|
3126
(17 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
(18 years ago)
by chrisfen:
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
|
|
fSimulation.h
|
3163
(17 years ago)
by chuckv:
more changes to MnM.
|
