 ../
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VelocityVerletIntegrator.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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VelocityVerletIntegrator.cpp
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1126
(18 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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Velocitizer.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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Velocitizer.cpp
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1079
(18 years ago)
by gezelter:
Added velocitizer utility program, added samples of its use to the
builder samples.
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SMLDForceManager.hpp
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1145
(18 years ago)
by chuckv:
Starting NPT Langevin. Added new force manager files.
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SMLDForceManager.cpp
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1210
(17 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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RotationAlgorithm.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NgammaT.hpp
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1032
(18 years ago)
by gezelter:
adding NgammaT integrator
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NgammaT.cpp
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1032
(18 years ago)
by gezelter:
adding NgammaT integrator
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NVT.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NVT.cpp
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1277
(17 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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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NVE.cpp
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1231
(17 years ago)
by chuckv:
MnM interaction now works.
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NPrT.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPrT.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTxyz.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTxyz.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTi.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTi.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTf.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPTf.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPT.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPT.cpp
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1277
(17 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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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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NPAT.cpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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Makefile
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1225
(17 years ago)
by gezelter:
updating configure process
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LangevinDynamics.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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LangevinDynamics.cpp
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1237
(17 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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1237
(17 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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1237
(17 years ago)
by gezelter:
Adding iterative looping to get better estimates of friction forces
from full-step velocities
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IntegratorFactory.hpp
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705
(19 years ago)
by chrisfen:
fixed a capitalization problem with NPT integrator initialization
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IntegratorFactory.cpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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IntegratorCreator.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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Integrator.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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Integrator.cpp
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993
(19 years ago)
by chrisfen:
MPI thermodynamic integration works now.
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DLM.hpp
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963
(19 years ago)
by tim:
Adding single precision capabilities to c++ side
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DLM.cpp
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1216
(17 years ago)
by xsun:
Fixed Langevin Dynamics and DLM
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