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2004-04-14 12:20 chrisfen |
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* forceFields/WATER.frc: Added the WATER.frc force field |
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2004-04-14 11:32 gezelter |
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|
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* libmdtools/Molecule.cpp: fixed for get_potential |
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2004-04-14 10:37 tim |
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|
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* AUTHORS, ChangeLog, libmdtools/DumpWriter.cpp, |
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libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp, |
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libmdtools/Integrator.hpp, libmdtools/Make.dep, |
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libmdtools/Molecule.hpp, libmdtools/OOPSEMinimizer.cpp, |
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libmdtools/ReadWrite.hpp, libmdtools/RigidBody.hpp, |
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libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
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libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
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libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp, |
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libmdtools/ZConsReader.cpp, libmdtools/mpiSimulation.cpp, |
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libmdtools/mpiSimulation.hpp, utils/quickLate.c, utils/zsub.cpp: |
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Change DumpWriter and InitFromFile |
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|
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2004-04-13 11:26 gezelter |
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|
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* libmdtools/: Molecule.cpp, Molecule.hpp, SimSetup.cpp: Now |
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molecules can keep track of their own IntegrableObjects (and |
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RigidBodies). Also a bug-fix so that SimInfo can keep track of |
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RigidBodies (which was done incorrectly before). |
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|
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2004-04-13 11:25 gezelter |
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|
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* libBASS/: MoleculeStamp.cpp, MoleculeStamp.hpp: Added Integrable |
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(will back out momentarily) |
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|
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2004-04-13 10:10 gezelter |
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|
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* libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Oops. |
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Those were old. |
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|
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2004-04-13 10:09 gezelter |
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|
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* libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Forgot |
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to add IntegrableObjects |
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|
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2004-04-12 16:02 gezelter |
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|
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* libmdtools/: RigidBody.cpp, RigidBody.hpp: Adding RigidBody code |
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|
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2004-04-12 15:32 gezelter |
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|
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* samples/: alkane/butane.bass, water/ssd.bass: Slightly longer |
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test run |
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|
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2004-04-12 15:32 gezelter |
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|
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* libmdtools/: Atom.cpp, Atom.hpp, DUFF.cpp, DipoleTestFF.cpp, |
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DirectionalAtom.cpp, DirectionalAtom.hpp, DumpReader.cpp, |
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DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, Exclude.hpp, |
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ForceFields.cpp, ForceFields.hpp, InitializeFromFile.cpp, |
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Integrator.cpp, Integrator.hpp, LJFF.cpp, Make.dep, Makefile.in, |
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MatVec3.c, MatVec3.h, Molecule.cpp, Molecule.hpp, NPT.cpp, |
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NPTf.cpp, NPTxyz.cpp, NVT.cpp, OOPSEMinimizer.cpp, SRI.hpp, |
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SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, SimSetup.hpp, SkipList.cpp, |
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SkipList.hpp, StuntDouble.cpp, StuntDouble.hpp, TraPPE_ExFF.cpp, |
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WATER.cpp, ZConsReader.cpp: Changes for RigidBody dynamics |
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(Somewhat extensive) |
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|
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2004-04-12 15:31 gezelter |
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|
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* libBASS/BASSyacc.y, libBASS/Globals.cpp, libBASS/MakeStamps.cpp, |
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libBASS/RigidBodyStamp.cpp, libBASS/RigidBodyStamp.hpp, |
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utils/sysbuilder/MoLocator.cpp, utils/sysbuilder/MoLocator.hpp: |
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Changes for RigidBody dynamics |
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|
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2004-03-17 09:22 tim |
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* libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/ZconStamp.cpp, |
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libBASS/ZconStamp.hpp, libmdtools/GenericData.hpp, |
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libmdtools/Integrator.hpp, libmdtools/SimSetup.cpp, |
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libmdtools/ZConstraint.cpp: incorporate SMD into ZConstraint,it |
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< |
does not sound like a good choice, next commit will seperate SMD and |
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> |
does not sound a good choice, next commit will seperate SMD and |
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ZConstraint |
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2004-03-16 14:22 tim |
