Revision
1360 -
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Modified
Mon Sep 7 16:31:51 2009 UTC
(15 years, 7 months ago)
by
cli2
File length: 12964 byte(s)
Diff to
previous 1355
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator
Revision
1355 -
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Modified
Mon Jul 20 17:50:40 2009 UTC
(15 years, 9 months ago)
by
gezelter
File length: 14664 byte(s)
Diff to
previous 1354
Latest version of SMIPD with gamma set to thermal conductivity
Revision
1341 -
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Modified
Fri May 8 19:47:05 2009 UTC
(15 years, 11 months ago)
by
skuang
File length: 13081 byte(s)
Diff to
previous 1331
Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects
Revision
1331 -
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Modified
Thu Apr 2 16:04:52 2009 UTC
(16 years, 1 month ago)
by
gezelter
File length: 13069 byte(s)
Diff to
previous 1327
Adding options to RNEMD for selecting particular StuntDoubles
Revision
1293 -
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Modified
Sun Sep 14 01:32:26 2008 UTC
(16 years, 7 months ago)
by
chuckv
File length: 12086 byte(s)
Diff to
previous 1291
Added large quantities of code for convex hull and constant pressure langevin dynamics.
Revision
1291 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years, 7 months ago)
by
gezelter
File length: 12056 byte(s)
Diff to
previous 1147
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
1147 -
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Modified
Wed Jul 4 04:47:53 2007 UTC
(17 years, 10 months ago)
by
chuckv
File length: 11916 byte(s)
Diff to
previous 1126
Addition of section parser for Spohr water-metal potential.
Revision
1126 -
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Modified
Fri Apr 6 21:53:43 2007 UTC
(18 years ago)
by
gezelter
File length: 12178 byte(s)
Diff to
previous 1095
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
1095 -
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Modified
Tue Dec 5 00:17:24 2006 UTC
(18 years, 4 months ago)
by
chuckv
File length: 12091 byte(s)
Diff to
previous 1078
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: 11696 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: 11840 byte(s)
Diff to
previous 1032
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: 11801 byte(s)
Diff to
previous 1023
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
1023 -
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Modified
Thu Aug 24 17:42:35 2006 UTC
(18 years, 8 months ago)
by
xsun
File length: 11748 byte(s)
Diff to
previous 998
change the globals.cpp to make sure we can set targetPressure and surfaceTension to be negative.
Revision
998 -
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Modified
Mon Jul 3 13:18:43 2006 UTC
(18 years, 10 months ago)
by
chrisfen
File length: 11740 byte(s)
Diff to
previous 979
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
Revision
979 -
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Modified
Thu May 25 21:40:57 2006 UTC
(18 years, 11 months ago)
by
chrisfen
File length: 11646 byte(s)
Diff to
previous 945
Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)
Revision
867 -
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Modified
Fri Jan 13 21:57:48 2006 UTC
(19 years, 3 months ago)
by
chuckv
File length: 10902 byte(s)
Diff to
previous 866
Removed MixingRule from Globals. Handled by forceField now.
Revision
850 -
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Modified
Thu Jan 12 14:31:33 2006 UTC
(19 years, 3 months ago)
by
tim
File length: 10986 byte(s)
Diff to
previous 849
filepp can not handle multiple line macro, just convert multiple line macro into single line macro.
Revision
849 -
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Modified
Thu Jan 12 04:13:46 2006 UTC
(19 years, 3 months ago)
by
chrisfen
File length: 11280 byte(s)
Diff to
previous 845
Made some changes to electrostatics for shifted-potential and shifted-force with mono and multipoles
Revision
845 -
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Modified
Wed Jan 11 19:01:20 2006 UTC
(19 years, 3 months ago)
by
tim
File length: 11220 byte(s)
Diff to
previous 816
instead of printing to std::cout, throwing an exception when error is found.
Revision
816 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(19 years, 4 months ago)
by
tim
File length: 11053 byte(s)
Diff to
previous 789
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
770 -
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Modified
Fri Dec 2 15:38:03 2005 UTC
(19 years, 5 months ago)
by
tim
File length: 10822 byte(s)
Diff to
previous 765
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: 17295 byte(s)
Diff to
previous 721
added in a 5th order polynomial switching function option
Revision
721 -
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Modified
Tue Nov 8 13:32:27 2005 UTC
(19 years, 5 months ago)
by
chrisfen
File length: 17103 byte(s)
Diff to
previous 716
Added a keyword and ability to output forces and torques
Revision
710 -
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Modified
Wed Nov 2 20:36:25 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 16979 byte(s)
Diff to
previous 705
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: 16786 byte(s)
Diff to
previous 681
fixed a capitalization problem with NPT integrator initialization
Revision
674 -
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Modified
Mon Oct 17 03:06:29 2005 UTC
(19 years, 6 months ago)
by
tim
File length: 16670 byte(s)
Diff to
previous 673
fix a seg fault when try copy a string to event's err_msg, there are still tons of memory leaking problem in Globals
Revision
666 -
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Modified
Fri Oct 14 14:18:02 2005 UTC
(19 years, 6 months ago)
by
chrisfen
File length: 12338 byte(s)
Diff to
previous 665
added default restraint spring constants into Globals
Revision
629 -
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Modified
Mon Sep 26 15:58:17 2005 UTC
(19 years, 7 months ago)
by
chuckv
File length: 56090 byte(s)
Diff to
previous 609
Added support for skinThickness keyword to Globals.
Revision
603 -
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Modified
Fri Sep 16 16:07:39 2005 UTC
(19 years, 7 months ago)
by
chrisfen
File length: 54259 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: 54843 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: 53560 byte(s)
Diff to
previous 541
made some changes for implementing the wolf potential
Revision
507 -
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Modified
Fri Apr 15 22:04:00 2005 UTC
(20 years ago)
by
gezelter
File length: 50147 byte(s)
Diff to
previous 425
xemacs has been drafted to perform our indentation services
Revision
273 -
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Modified
Tue Jan 25 17:45:23 2005 UTC
(20 years, 3 months ago)
by
tim
File length: 46959 byte(s)
Diff to
previous 246
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
Revision
246 -
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Modified
Wed Jan 12 22:41:40 2005 UTC
(20 years, 3 months ago)
by
gezelter
File length: 46427 byte(s)
Diff to
previous 3
merging new_design branch into OOPSE-2.0
Revision
2 -
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Added
Fri Sep 24 04:16:43 2004 UTC
(20 years, 7 months ago)
by
gezelter
File length: 44303 byte(s)
Import of OOPSE v. 2.0