 ../
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VelocityVerletIntegrator.hpp
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3520
(15 years ago)
by cli2:
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator
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VelocityVerletIntegrator.cpp
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3520
(15 years ago)
by cli2:
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator
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Velocitizer.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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Velocitizer.cpp
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3470
(15 years ago)
by gezelter:
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
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SMIPDynamics.hpp
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3451
(15 years ago)
by chuckv:
Adding back more missing files.
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SMIPDynamics.cpp
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3481
(15 years ago)
by gezelter:
Cleaning up some cruft.
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SMIPDForceManager.hpp
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3517
(15 years ago)
by gezelter:
New hotness
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SMIPDForceManager.cpp
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3517
(15 years ago)
by gezelter:
New hotness
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RotationAlgorithm.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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RNEMD.hpp
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3510
(15 years ago)
by gezelter:
Parallel version of RNEMD
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RNEMD.cpp
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3510
(15 years ago)
by gezelter:
Parallel version of RNEMD
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NgammaT.hpp
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2994
(18 years ago)
by gezelter:
adding NgammaT integrator
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NgammaT.cpp
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3516
(15 years ago)
by gezelter:
units for thermalConductivity, spelling error fixed
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NVT.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NVT.cpp
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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.
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NVE.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NVE.cpp
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3463
(15 years ago)
by chuckv:
Returned old LD forces to SMIPDForceManager.
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NPrT.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPrT.cpp
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3516
(15 years ago)
by gezelter:
units for thermalConductivity, spelling error fixed
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NPTxyz.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTxyz.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTi.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTi.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTf.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTf.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPT.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPT.cpp
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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.
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NPAT.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPAT.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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Makefile.in
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3488
(15 years ago)
by gezelter:
Adding RNEMD
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LangevinDynamics.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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LangevinDynamics.cpp
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3384
(16 years ago)
by gezelter:
Adding iterative looping to get better estimates of friction forces
from full-step velocities
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LDForceManager.hpp
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3384
(16 years ago)
by gezelter:
Adding iterative looping to get better estimates of friction forces
from full-step velocities
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LDForceManager.cpp
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3450
(16 years ago)
by chuckv:
Added large quantities of code for convex hull and constant pressure langevin dynamics.
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IntegratorFactory.hpp
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2404
(18 years ago)
by chrisfen:
fixed a capitalization problem with NPT integrator initialization
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IntegratorFactory.cpp
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2204
(19 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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IntegratorCreator.hpp
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2204
(19 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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Integrator.hpp
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3520
(15 years ago)
by cli2:
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator
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Integrator.cpp
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3503
(15 years ago)
by gezelter:
only create RNEMD object if we need it.
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DLM.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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DLM.cpp
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3499
(15 years ago)
by gezelter:
bug fix in DLM, added temperature profiles and uniform bins to RNEMD
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