 ../
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SimInfo.hpp
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1129
(18 years ago)
by chrisfen:
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
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SimInfo.cpp
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1129
(18 years ago)
by chrisfen:
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
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Thermo.hpp
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998
(19 years ago)
by chrisfen:
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
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Snapshot.hpp
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1112
(19 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
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fSimulation.h
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1161
(18 years ago)
by chuckv:
more changes to MnM.
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SimCreator.cpp
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1136
(18 years ago)
by chuckv:
Removed debug message from simcreator.
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Snapshot.cpp
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1112
(19 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
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Stats.hpp
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1153
(18 years ago)
by chuckv:
Changes for MnM forcefield.
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Stats.cpp
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1153
(18 years ago)
by chuckv:
Changes for MnM forcefield.
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Thermo.cpp
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1126
(19 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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DataStorage.cpp
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1104
(19 years ago)
by gezelter:
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
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Register.cpp
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1210
(18 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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SimSnapshotManager.cpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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ForceManager.hpp
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1126
(19 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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Register.hpp
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1210
(18 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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DataStorage.hpp
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1104
(19 years ago)
by gezelter:
Adding the ability to compute Center of Mass properties on
reading in a dump file. DumpReader must be told if it needs
to do this, however.
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SimSnapshotManager.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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SnapshotManager.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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MoleculeCreator.cpp
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809
(20 years ago)
by gezelter:
made some minor changes to allow compilation with the portland group
compilers
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Makefile
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1225
(18 years ago)
by gezelter:
updating configure process
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MoleculeCreator.hpp
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507
(20 years ago)
by gezelter:
xemacs has been drafted to perform our indentation services
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Exclude.hpp
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749
(20 years ago)
by tim:
OptionSectionParser get compiled
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SimCreator.hpp
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1024
(19 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
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Exclude.cpp
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749
(20 years ago)
by tim:
OptionSectionParser get compiled
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BlockSnapshotManager.hpp
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1215
(18 years ago)
by xsun:
fixed printing of memory available
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ForceManager.cpp
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1215
(18 years ago)
by xsun:
fixed printing of memory available
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BlockSnapshotManager.cpp
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1215
(18 years ago)
by xsun:
fixed printing of memory available
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