 ../
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BlockSnapshotManager.cpp
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1249
(17 years ago)
by gezelter:
Fixed a bug in BlockSnapshotManager.
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BlockSnapshotManager.hpp
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1249
(17 years ago)
by gezelter:
Fixed a bug in BlockSnapshotManager.
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DataStorage.cpp
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1245
(17 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
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DataStorage.hpp
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1245
(17 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
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ForceManager.cpp
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1292
(16 years ago)
by chuckv:
fixed thermo bug
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ForceManager.hpp
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1275
(16 years ago)
by cli2:
Changes required for Inversions and Base Atom types. This will
break OOPSE badly for a few days or so...
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Makefile
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1287
(16 years ago)
by gezelter:
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.
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MoleculeCreator.cpp
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1290
(16 years ago)
by cli2:
Inversion fixes and amber mostly working
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MoleculeCreator.hpp
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1277
(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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PairList.cpp
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1288
(16 years ago)
by gezelter:
Exclude is gone. Replaced by a generic PairList to handle 1-2, 1-3, and
1-4 interactions as well as the exclude list
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PairList.hpp
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1288
(16 years ago)
by gezelter:
Exclude is gone. Replaced by a generic PairList to handle 1-2, 1-3, and
1-4 interactions as well as the exclude list
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Register.cpp
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1297
(16 years ago)
by skuang:
Only build SMIPDynamics and register it if we have qhull
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Register.hpp
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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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SimCreator.cpp
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1287
(16 years ago)
by gezelter:
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.
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SimCreator.hpp
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1024
(18 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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SimInfo.cpp
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1290
(16 years ago)
by cli2:
Inversion fixes and amber mostly working
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SimInfo.hpp
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1292
(16 years ago)
by chuckv:
fixed thermo bug
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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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SimSnapshotManager.hpp
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1245
(17 years ago)
by chuckv:
Checking in changes for Hefland moment calculations
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Snapshot.cpp
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1112
(18 years ago)
by chuckv:
Changes to add thetacorr to dynamic props and fixes to radial rcorr.
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Snapshot.hpp
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1302
(16 years ago)
by chuckv:
Work continues on constant pressure langevin dynamics.
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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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Stats.cpp
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1291
(16 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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Stats.hpp
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1291
(16 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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Thermo.cpp
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1292
(16 years ago)
by chuckv:
fixed thermo bug
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Thermo.hpp
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998
(18 years ago)
by chrisfen:
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
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fSimulation.h
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1292
(16 years ago)
by chuckv:
fixed thermo bug
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