Revision
1979 -
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Modified
Sat Apr 5 20:56:01 2014 UTC
(11 years, 1 month ago)
by
gezelter
Diff to
previous 1976
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module
Revision
1976 -
Directory Listing
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Modified
Wed Mar 12 20:01:15 2014 UTC
(11 years, 1 month ago)
by
gezelter
Diff to
previous 1969
Revision string moves to its own cpp file that is compiled, and out of a
defined string. This will make it a bit easier to migrate to git when
the time comes.
Revision
1596 -
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Modified
Mon Jul 25 17:30:53 2011 UTC
(13 years, 9 months ago)
by
gezelter
Diff to
previous 1558
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.
Revision
1432 -
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Modified
Thu Apr 8 19:49:38 2010 UTC
(15 years, 1 month ago)
by
chuckv
Diff to
previous 1431
Added check for SGE to progress bar. If we are running under SGE, we should write to file SGE .o file. Under afs it is doubtful that the file will be flushed anyway making the information pointless.
Revision
1421 -
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Modified
Tue Mar 30 15:04:19 2010 UTC
(15 years, 1 month ago)
by
gezelter
Diff to
previous 1420
ProgressBar should only print status when it is actually attached to a
tty. This should quiet down those background jobs.
Revision
1291 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years, 7 months ago)
by
gezelter
Diff to
previous 1290
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.
Revision
1277 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 9 months ago)
by
gezelter
Diff to
previous 1269
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 3 months ago)
by
gezelter
Diff to
previous 1062
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.
Revision
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 8 months ago)
by
tim
Diff to
previous 983
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
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(18 years, 11 months ago)
by
gezelter
Diff to
previous 963
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).
Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).
Revision
933 -
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Modified
Fri Apr 14 21:06:55 2006 UTC
(19 years ago)
by
chrisfen
Diff to
previous 932
Wiped the spline with derivatives and corrected a boundary comparision error by eliminating the check. This algorithm REQUIRES known first derivatives at the endpoints.
Revision
816 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(19 years, 4 months ago)
by
tim
Diff to
previous 808
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
563 -
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Modified
Sun Jul 3 20:53:43 2005 UTC
(19 years, 10 months ago)
by
chuckv
Diff to
previous 560
Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.
Revision
483 -
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Modified
Tue Apr 12 21:28:07 2005 UTC
(20 years ago)
by
gezelter
Diff to
previous 474
cleaned up vector_class memory leak fix by deallocating in reverse
order of how we allocated. Also migrated MoLocator into utils directory
Revision
347 -
Directory Listing
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Modified
Tue Feb 15 17:11:35 2005 UTC
(20 years, 2 months ago)
by
tim
Diff to
previous 345
(1) adding #ifdef __RWSTD to make sun compiler happy
(2) fix pair density calculation problem when two selections intersect with each other
Revision
340 -
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Modified
Tue Feb 15 05:05:33 2005 UTC
(20 years, 2 months ago)
by
gezelter
Diff to
previous 325
modifications to estimate memory in use by other processes
autoconf fixes
ps syntax checking
config.h file cleaning
Revision
150 -
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Modified
Mon Oct 25 17:03:56 2004 UTC
(20 years, 6 months ago)
by
tim
Diff to
previous 149
adding GenericFactory Test Case. GenericFactory now can bed used to creat
ForcefieldFactory and IntegratorFactory etc.