 ../
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DLM.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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Integrator.cpp
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2879
(18 years ago)
by chrisfen:
MPI thermodynamic integration works now.
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Integrator.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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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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IntegratorFactory.hpp
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2404
(18 years ago)
by chrisfen:
fixed a capitalization problem with NPT integrator initialization
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LDForceManager.cpp
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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.
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LDForceManager.hpp
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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...
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LangevinDynamics.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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Makefile
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3145
(17 years ago)
by chuckv:
Starting NPT Langevin. Added new force manager files.
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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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NPAT.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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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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NPTf.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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NPTi.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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NPTxyz.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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NPrT.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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NVE.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ 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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NVT.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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NgammaT.cpp
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2994
(17 years ago)
by gezelter:
adding NgammaT integrator
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NgammaT.hpp
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2994
(17 years ago)
by gezelter:
adding NgammaT integrator
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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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SMLDForceManager.cpp
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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.
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SMLDForceManager.hpp
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3145
(17 years ago)
by chuckv:
Starting NPT Langevin. Added new force manager files.
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Velocitizer.cpp
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3055
(17 years ago)
by gezelter:
Added velocitizer utility program, added samples of its use to the
builder samples.
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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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VelocityVerletIntegrator.cpp
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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...
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VelocityVerletIntegrator.hpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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