Revision
3102 -
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Modified
Fri Dec 29 21:43:18 2006 UTC
(17 years, 8 months ago)
by
gezelter
Diff to
previous 3100
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.
Revision
3054 -
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Modified
Wed Oct 18 21:58:48 2006 UTC
(17 years, 11 months ago)
by
gezelter
Diff to
previous 3021
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior
Revision
3013 -
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Modified
Thu Sep 21 18:25:17 2006 UTC
(17 years, 11 months ago)
by
chrisfen
Diff to
previous 3003
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
Revision
2982 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years ago)
by
tim
Diff to
previous 2970
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.
Revision
2532 -
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Modified
Fri Dec 30 21:25:56 2005 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 2531
Long range potential return from fortran is already accumulated, it should not be accumulated again;
nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;
Revision
2531 -
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Modified
Fri Dec 30 15:32:55 2005 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 2522
In order to compile MPI version, we need to cast const char* to void* for stringstream.str();
Previous Makefile use bjects of single version to make the MPI library;
Revision
2515 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(18 years, 9 months ago)
by
tim
Diff to
previous 2508
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.
Revision
2346 -
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Modified
Wed Oct 5 19:34:01 2005 UTC
(18 years, 11 months ago)
by
tim
Diff to
previous 2344
fix a bug in creating cutoffGroup. When
cutoffGroup is turned off, there is a mismatch between group and
center of mass array
Revision
2252 -
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Modified
Mon May 30 14:01:52 2005 UTC
(19 years, 3 months ago)
by
chuckv
Diff to
previous 2238
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Revision
2211 -
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Modified
Thu Apr 21 14:12:19 2005 UTC
(19 years, 5 months ago)
by
chrisfen
Diff to
previous 2204
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
Revision
2097 -
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Modified
Wed Mar 9 17:30:29 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2087
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
2076 -
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Modified
Wed Mar 2 15:36:14 2005 UTC
(19 years, 6 months ago)
by
tim
Diff to
previous 2074
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator
Revision
2031 -
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Modified
Tue Feb 15 17:11:35 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 2030
(1) adding #ifdef __RWSTD to make sun compiler happy
(2) fix pair density calculation problem when two selections intersect with each other
Revision
1957 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(19 years, 7 months ago)
by
tim
Diff to
previous 1951
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor