 ../
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VelocityVerletIntegrator.cpp
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3448
(15 years ago)
by gezelter:
Added some logic to print out a special pair distance as a column in
the stat file. To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file. Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.
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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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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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LDForceManager.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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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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NVE.cpp
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3366
(16 years ago)
by chuckv:
MnM interaction now works.
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Makefile
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3342
(16 years ago)
by gezelter:
updating configure process
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DLM.cpp
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3325
(16 years ago)
by xsun:
Fixed Langevin Dynamics and DLM
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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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NgammaT.hpp
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2994
(17 years ago)
by gezelter:
adding NgammaT integrator
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NgammaT.cpp
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2994
(17 years ago)
by gezelter:
adding NgammaT integrator
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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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NPAT.cpp
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2759
(18 years ago)
by tim:
Adding single precision capabilities to c++ side
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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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NPTi.hpp
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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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NPTxyz.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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RotationAlgorithm.hpp
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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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DLM.hpp
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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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VelocityVerletIntegrator.hpp
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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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NPrT.cpp
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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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Integrator.hpp
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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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NVE.hpp
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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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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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