 ../
|
AmberImproperTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
AtomStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
AtomStamp.hpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
AtomType.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
AtomType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
BendStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
BendStamp.hpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
BendType.hpp
|
2045
(10 years ago)
by gezelter:
Starting to get ready for 2.3 release.
Separating type parsers from io routines.
Fixing old samples to use newer syntax.
|
|
BendTypeParser.cpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
BendTypeParser.hpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
BondStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
BondStamp.hpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
BondType.hpp
|
2045
(10 years ago)
by gezelter:
Starting to get ready for 2.3 release.
Separating type parsers from io routines.
Fixing old samples to use newer syntax.
|
|
BondTypeParser.cpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
BondTypeParser.hpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
CharmmTorsionType.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CharmmTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
Component.cpp
|
1908
(12 years ago)
by gezelter:
Added infrastructure for region-constrained fluctuating charges.
|
|
Component.hpp
|
1908
(12 years ago)
by gezelter:
Added infrastructure for region-constrained fluctuating charges.
|
|
ConstraintStamp.cpp
|
1979
(11 years ago)
by gezelter:
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module
|
|
ConstraintStamp.hpp
|
1979
(11 years ago)
by gezelter:
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module
|
|
CosineBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CubicBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CubicBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CubicTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CutoffGroupStamp.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
CutoffGroupStamp.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
DataHolder.hpp
|
2026
(11 years ago)
by gezelter:
Starting to add support for UniformGradient.
Changed Vector3d input type to a more general std::vector<RealType> input. This change alters RNEMD and UniformField inputs.
|
|
DirectionalAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
DirectionalAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
EAMAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
EAMAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
FixedBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
FixedChargeAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
FixedChargeAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
FluctuatingChargeAdapter.cpp
|
1969
(11 years ago)
by gezelter:
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the
C calls.
|
|
FluctuatingChargeAdapter.hpp
|
1969
(11 years ago)
by gezelter:
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the
C calls.
|
|
FragmentStamp.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
FragmentStamp.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
GayBerneAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
GayBerneAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
HarmonicBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
HarmonicBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
HarmonicInversionType.hpp
|
1890
(12 years ago)
by gezelter:
Adding HarmonicInversionType for GROMOS and CHARMM style force fields.
|
|
HarmonicTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ImproperCosineInversionType.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ImproperCosineInversionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
InversionStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
InversionStamp.hpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
InversionType.hpp
|
1890
(12 years ago)
by gezelter:
Adding HarmonicInversionType for GROMOS and CHARMM style force fields.
|
|
InversionTypeParser.cpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
InversionTypeParser.hpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
LennardJonesAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
LennardJonesAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
LennardJonesInteractionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
MAWInteractionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
MoleculeStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
MoleculeStamp.hpp
|
1979
(11 years ago)
by gezelter:
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module
|
|
MorseBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
MorseInteractionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
MultipoleAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
MultipoleAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
NonBondedInteractionType.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
NonBondedInteractionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
OplsTorsionType.hpp
|
1995
(11 years ago)
by gezelter:
Torsion changes for 180_trans
|
|
PolarizableAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
PolarizableAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
PolynomialBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
PolynomialBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
PolynomialInversionType.hpp
|
1890
(12 years ago)
by gezelter:
Adding HarmonicInversionType for GROMOS and CHARMM style force fields.
|
|
PolynomialTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
QuarticBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
QuarticBondType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
QuarticTorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
RepulsivePowerInteractionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
RestraintStamp.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
RestraintStamp.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
RigidBodyStamp.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
RigidBodyStamp.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ShapeAtomType.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ShapeAtomType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
StickyAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
StickyAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
SuttonChenAdapter.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
SuttonChenAdapter.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
TorsionStamp.cpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
TorsionStamp.hpp
|
2046
(10 years ago)
by gezelter:
Fixed some broken comments for use with Doxygen.
Made changes to allow topology-based force-field overrides in include files.
Fixed a calculation of box quadrupole moments for molecules with point dipoles.
|
|
TorsionType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
TorsionTypeParser.cpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
TorsionTypeParser.hpp
|
2048
(10 years ago)
by gezelter:
Changes for STL libraries that are missing std::to_string
|
|
TrappeTorsionType.hpp
|
1995
(11 years ago)
by gezelter:
Torsion changes for 180_trans
|
|
UreyBradleyBendType.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ZconsStamp.cpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
|
ZconsStamp.hpp
|
1879
(12 years ago)
by gezelter:
MERGE OpenMD development 1783:1878 into trunk
|
