Revision
3432 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 2 months ago)
by
gezelter
Diff to
previous 3424
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
3319 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(16 years, 7 months ago)
by
gezelter
Diff to
previous 3036
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
2982 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years ago)
by
tim
Diff to
previous 2802
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
2787 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(18 years, 3 months ago)
by
gezelter
Diff to
previous 2759
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
2714 -
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Modified
Sat Apr 15 21:58:08 2006 UTC
(18 years, 5 months ago)
by
chrisfen
Diff to
previous 2712
Since status.F90 is used by interpolation.F90, the former needs to be listed above the later in the Makefile.
Revision
2710 -
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Modified
Fri Apr 14 21:06:55 2006 UTC
(18 years, 5 months ago)
by
chrisfen
Diff to
previous 2709
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
2515 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(18 years, 9 months ago)
by
tim
Diff to
previous 2507
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
2262 -
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Modified
Sun Jul 3 20:53:43 2005 UTC
(19 years, 2 months ago)
by
chuckv
Diff to
previous 2259
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
2180 -
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Modified
Tue Apr 12 21:28:07 2005 UTC
(19 years, 5 months ago)
by
gezelter
Diff to
previous 2171
cleaned up vector_class memory leak fix by deallocating in reverse
order of how we allocated. Also migrated MoLocator into utils directory
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 2029
(1) adding #ifdef __RWSTD to make sun compiler happy
(2) fix pair density calculation problem when two selections intersect with each other
Revision
2024 -
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Modified
Tue Feb 15 05:05:33 2005 UTC
(19 years, 7 months ago)
by
gezelter
Diff to
previous 2009
modifications to estimate memory in use by other processes
autoconf fixes
ps syntax checking
config.h file cleaning
Revision
1643 -
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Modified
Mon Oct 25 17:03:56 2004 UTC
(19 years, 10 months ago)
by
tim
Diff to
previous 1642
adding GenericFactory Test Case. GenericFactory now can bed used to creat
ForcefieldFactory and IntegratorFactory etc.