 ../
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DarkSide/
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1689
(13 years ago)
by gezelter:
Bug fixes for GB. Now using strength parameter mixing ideas from Wu
et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the
dissimilar particle mixing behavior to be the same whichever order the
two particles come in. This does require that the force field file to
specify explicitly the values for epsilon in the cross (X), side-by-side (S),
and end-to-end (E) configurations.
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mpiComponentPlan.h
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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fSwitchingFunction.h
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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fForceOptions.h
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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fCutoffPolicy.h
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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doForces_interface.h
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1464
(14 years ago)
by gezelter:
removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers
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doForces_interface.F90
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1464
(14 years ago)
by gezelter:
removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers
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doForces.F90
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1689
(13 years ago)
by gezelter:
Bug fixes for GB. Now using strength parameter mixing ideas from Wu
et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the
dissimilar particle mixing behavior to be the same whichever order the
two particles come in. This does require that the force field file to
specify explicitly the values for epsilon in the cross (X), side-by-side (S),
and end-to-end (E) configurations.
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SHAPES_FF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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SHAPES_FF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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SC_FF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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SC_FF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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MnM_FF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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MnM_FF.cpp
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1596
(13 years ago)
by gezelter:
Updated the BlockSnapshotManager to use a specified memory footprint
in constructor and not to rely on physmem and residentMem to figure
out free memory. DynamicProps is the only program that uses the
BlockSnapshotManager, so substantial changes were needed there as
well.
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Makefile
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1604
(13 years ago)
by jmichalk:
This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
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ForceFieldFactory.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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ForceFieldFactory.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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ForceFieldCreator.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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ForceField.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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ForceField.cpp
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1604
(13 years ago)
by jmichalk:
This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
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EAM_FF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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EAM_FF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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EADM_FF.hpp
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1605
(13 years ago)
by jmichalk:
Forgot to svn add the EADM_FF.cpp/hpp -JRM
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EADM_FF.cpp
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1605
(13 years ago)
by jmichalk:
Forgot to svn add the EADM_FF.cpp/hpp -JRM
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DUFF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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DUFF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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CLAYFF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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CLAYFF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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Amber_FF.hpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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Amber_FF.cpp
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1442
(15 years ago)
by gezelter:
Adding property set to svn entries
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