Revision
1929 -
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Modified
Mon Aug 19 13:12:00 2013 UTC
(11 years, 8 months ago)
by
gezelter
File length: 33066 byte(s)
Diff to
previous 1908
Backing out fluc-rho and putting back the Electrostatic fluctuating
charge with coulomb integrals for atoms within a region.
Revision
1908 -
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Modified
Fri Jul 19 21:25:45 2013 UTC
(11 years, 9 months ago)
by
gezelter
File length: 32921 byte(s)
Diff to
previous 1879
Added infrastructure for region-constrained fluctuating charges.
Revision
1796 -
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Modified
Mon Sep 10 18:38:44 2012 UTC
(12 years, 7 months ago)
by
gezelter
File length: 32601 byte(s)
Diff to
previous 1793
Updating MPI calls to C++, fixing a DumpWriter bug, cleaning cruft
Revision
1390 -
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Modified
Wed Nov 25 20:02:06 2009 UTC
(15 years, 5 months ago)
by
gezelter
File length: 52094 byte(s)
Diff to
previous 1386
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)
Revision
1386 -
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Modified
Fri Oct 23 18:41:09 2009 UTC
(15 years, 6 months ago)
by
gezelter
File length: 52046 byte(s)
Diff to
previous 1313
removing MPI responsibilities from the lowest level force routines. This is
in preparation for migrating these routines (LJ, electrostatic, eam, suttonchen,
gay-berne, sticky) to C++
Revision
1313 -
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Modified
Wed Oct 22 20:01:49 2008 UTC
(16 years, 6 months ago)
by
gezelter
File length: 52065 byte(s)
Diff to
previous 1290
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function
Revision
1287 -
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Modified
Wed Sep 10 18:11:32 2008 UTC
(16 years, 7 months ago)
by
gezelter
File length: 52334 byte(s)
Diff to
previous 1277
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.
Revision
1277 -
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Modified
Mon Jul 14 12:35:58 2008 UTC
(16 years, 9 months ago)
by
gezelter
File length: 52437 byte(s)
Diff to
previous 1241
Changes for implementing Amber force field: Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.
Revision
1241 -
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Modified
Fri Apr 25 15:14:47 2008 UTC
(17 years ago)
by
gezelter
File length: 48737 byte(s)
Diff to
previous 1129
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...
Revision
1129 -
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Modified
Fri Apr 20 18:15:48 2007 UTC
(18 years ago)
by
chrisfen
File length: 48718 byte(s)
Diff to
previous 1126
SF Lennard-Jones was added for everyones' enjoyment. The behavior is tethered to the electrostaticSummationMethod keyword.
Revision
1126 -
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Modified
Fri Apr 6 21:53:43 2007 UTC
(18 years ago)
by
gezelter
File length: 48065 byte(s)
Diff to
previous 1121
Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...
Revision
1103 -
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Modified
Fri Dec 29 20:21:53 2006 UTC
(18 years, 4 months ago)
by
chuckv
File length: 47767 byte(s)
Diff to
previous 1095
Added function to calculate volume based on ellipsoid definded by radius of gyration.
Revision
1095 -
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Modified
Tue Dec 5 00:17:24 2006 UTC
(18 years, 4 months ago)
by
chuckv
File length: 46415 byte(s)
Diff to
previous 1089
Added interface to change number of neighbors in calculating neighbor list.
Revision
1078 -
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Modified
Wed Oct 18 21:58:48 2006 UTC
(18 years, 6 months ago)
by
gezelter
File length: 46109 byte(s)
Diff to
previous 1050
fixing a wrapVector problem in staticProps, also making Shifted force
and electrostatic damping the default behavior
Revision
1045 -
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Modified
Thu Sep 21 18:25:17 2006 UTC
(18 years, 7 months ago)
by
chrisfen
File length: 46146 byte(s)
Diff to
previous 1024
fixed the half self term for wolf electrostatics and OOPSE now chooses a cutoff radius dependent alpha for damped electrostatics
Revision
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(18 years, 8 months ago)
by
tim
File length: 45909 byte(s)
Diff to
previous 998
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
998 -
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Modified
Mon Jul 3 13:18:43 2006 UTC
(18 years, 10 months ago)
by
chrisfen
File length: 45290 byte(s)
Diff to
previous 963
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Revision
879 -
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Modified
Wed Feb 1 21:06:43 2006 UTC
(19 years, 3 months ago)
by
chrisfen
File length: 44198 byte(s)
Diff to
previous 878
Missing brace caused the last commit not to build
Revision
878 -
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Modified
Wed Feb 1 20:54:46 2006 UTC
(19 years, 3 months ago)
by
chrisfen
File length: 44178 byte(s)
Diff to
previous 853
Changes to cutoff radius setting to a more logical procedure - still may change...
Revision
809 -
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Modified
Mon Dec 12 19:32:50 2005 UTC
(19 years, 4 months ago)
by
gezelter
File length: 43167 byte(s)
Diff to
previous 770
made some minor changes to allow compilation with the portland group
compilers
Revision
770 -
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Modified
Fri Dec 2 15:38:03 2005 UTC
(19 years, 5 months ago)
by
tim
File length: 43176 byte(s)
Diff to
previous 764
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser
Revision
726 -
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Modified
Fri Nov 11 15:22:11 2005 UTC
(19 years, 5 months ago)
by
chrisfen
File length: 37653 byte(s)
Diff to
previous 720
added in a 5th order polynomial switching function option
Revision
709 -
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Modified
Wed Nov 2 20:36:15 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 36710 byte(s)
Diff to
previous 705
again, changing how we deal with summation and screening methods
Revision
705 -
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Modified
Tue Nov 1 19:14:27 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 36002 byte(s)
Diff to
previous 701
fixed a capitalization problem with NPT integrator initialization
Revision
701 -
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Modified
Wed Oct 26 23:32:25 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 35771 byte(s)
Diff to
previous 691
changed the default switching radius to 85% of rcut
Revision
691 -
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Modified
Wed Oct 19 19:24:40 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 35771 byte(s)
Diff to
previous 682
Still had some globals toUpper problems - these changes should fix those...
Revision
645 -
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Modified
Tue Oct 4 19:34:03 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 35547 byte(s)
Diff to
previous 629
fixed an annoying mass ratio bug that results in simulation failure with massless particles
Revision
629 -
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Modified
Mon Sep 26 15:58:17 2005 UTC
(19 years, 7 months ago)
by
chuckv
File length: 35368 byte(s)
Diff to
previous 611
Added support for skinThickness keyword to Globals.
Revision
611 -
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Modified
Mon Sep 19 23:21:46 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 35255 byte(s)
Diff to
previous 610
Fixed bugs in reaction field, now it appears as though it really is working...
Revision
610 -
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Modified
Sun Sep 18 20:45:38 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 34919 byte(s)
Diff to
previous 608
reaction field seems to work now, still need to do some testing...
Revision
604 -
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Modified
Fri Sep 16 19:00:12 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 34559 byte(s)
Diff to
previous 603
it builds now, but there are known issues - particularly with reaction field...
Revision
603 -
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Modified
Fri Sep 16 16:07:39 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 34538 byte(s)
Diff to
previous 598
some fixes but even more breaking (cutting out the old way to do reaction field)
Revision
598 -
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Modified
Thu Sep 15 00:14:35 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 34847 byte(s)
Diff to
previous 586
changes to include the coulombicCorrection selector
Revision
580 -
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Modified
Tue Aug 30 18:23:50 2005 UTC
(19 years, 8 months ago)
by
chrisfen
File length: 32732 byte(s)
Diff to
previous 557
made some changes for implementing the wolf potential
Revision
555 -
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Modified
Mon May 30 14:01:52 2005 UTC
(19 years, 11 months ago)
by
chuckv
File length: 32276 byte(s)
Diff to
previous 523
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.
Revision
523 -
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Modified
Thu May 5 14:47:35 2005 UTC
(19 years, 11 months ago)
by
chrisfen
File length: 28450 byte(s)
Diff to
previous 507
OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
Revision
507 -
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Modified
Fri Apr 15 22:04:00 2005 UTC
(20 years ago)
by
gezelter
File length: 28191 byte(s)
Diff to
previous 490
xemacs has been drafted to perform our indentation services
Revision
432 -
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Modified
Fri Mar 11 15:00:20 2005 UTC
(20 years, 1 month ago)
by
tim
File length: 30310 byte(s)
Diff to
previous 430
clean up SimInfo; modify the images of SelectionExpression.html
Revision
413 -
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Modified
Wed Mar 9 17:30:29 2005 UTC
(20 years, 1 month ago)
by
tim
File length: 28564 byte(s)
Diff to
previous 398
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
316 -
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Modified
Fri Feb 11 22:41:02 2005 UTC
(20 years, 2 months ago)
by
tim
File length: 28498 byte(s)
Diff to
previous 292
adding one more constructor to Snapshot to create customized DataStorage
Revision
274 -
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Modified
Tue Jan 25 21:59:18 2005 UTC
(20 years, 3 months ago)
by
tim
File length: 28346 byte(s)
Diff to
previous 246
fix a bug in SimInfo, use number of cutoff stamp as counter to loop over rigidbody stamp
Revision
124 -
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Modified
Wed Oct 20 20:46:20 2004 UTC
(20 years, 6 months ago)
by
chuckv
File length: 13839 byte(s)
Diff to
previous 3
Fortran/C++ interface de-obfuscation project (It is a very long story)
Revision
2 -
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Added
Fri Sep 24 04:16:43 2004 UTC
(20 years, 7 months ago)
by
gezelter
File length: 13719 byte(s)
Import of OOPSE v. 2.0