Revision
1031 -
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Modified
Fri Feb 6 18:58:06 2004 UTC
(20 years, 6 months ago)
by
tim
File length: 13299 byte(s)
Diff to
previous 1010
Add some lines into global.cpp to make it work with energy minimization
Revision
987 -
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Modified
Tue Jan 27 19:15:20 2004 UTC
(20 years, 7 months ago)
by
tim
File length: 13195 byte(s)
Diff to
previous 969
revision of constraint for Nonlinear Optimization Model
Revision
857 -
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Modified
Fri Nov 7 17:09:48 2003 UTC
(20 years, 9 months ago)
by
mmeineke
File length: 12715 byte(s)
Diff to
previous 843
moved the velocity scale matrix calculation outside of the atom loop in the NPT family of integrators.
Revision
843 -
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Modified
Wed Oct 29 20:41:39 2003 UTC
(20 years, 10 months ago)
by
mmeineke
File length: 12496 byte(s)
Diff to
previous 837
fixed a stdlib.h include error in bass.l
fixed a little bug in the first time step, regarding the setting of ecr and est in fortran
Revision
812 -
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Modified
Wed Oct 22 21:17:32 2003 UTC
(20 years, 10 months ago)
by
mmeineke
File length: 12235 byte(s)
Diff to
previous 790
added a new NPT integrator, NPTxyz. It scales the x, y, and z direction sepeartely. no box skew allowed.
Revision
790 -
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Modified
Mon Sep 29 21:16:11 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 13987 byte(s)
Diff to
previous 788
fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7
Revision
788 -
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Modified
Thu Sep 25 21:17:16 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 13975 byte(s)
Diff to
previous 782
fixed some additional remarks from icc -w3 (extra verbose output)
Revision
782 -
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Modified
Tue Sep 23 20:34:31 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 13976 byte(s)
Diff to
previous 780
Removed NPTfm from Integrator.hpp.
Some small syntax cleaning in NPTfm and SimSetup
Revision
780 -
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Modified
Mon Sep 22 21:23:25 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 16946 byte(s)
Diff to
previous 778
Converted NPTf to work with the NPT base class.
Removed NPTfm and NPTim from cvs
Revision
778 -
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Modified
Fri Sep 19 20:00:27 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 19462 byte(s)
Diff to
previous 767
added NPT base class. NPTi is up to date. NPTf is not.
Revision
767 -
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Modified
Tue Sep 16 20:02:11 2003 UTC
(20 years, 11 months ago)
by
tim
File length: 18246 byte(s)
Diff to
previous 763
fixed ecr grow in SimInfo
fixed conserved quantity in NPT (Still some small bug)
NPTi appears very stable.
Revision
763 -
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Modified
Mon Sep 15 16:52:02 2003 UTC
(20 years, 11 months ago)
by
tim
File length: 18215 byte(s)
Diff to
previous 755
add conserved quantity to statWriter
fix bug of vector wrapping at NPTi
Revision
755 -
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Modified
Tue Sep 9 20:35:25 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 15752 byte(s)
Diff to
previous 747
updated the ChangeLog
added two new NPT integrators, they still need work.
Revision
747 -
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Modified
Fri Sep 5 21:28:52 2003 UTC
(20 years, 11 months ago)
by
gezelter
File length: 13353 byte(s)
Diff to
previous 746
Changes to autoconf / configure method of configuring OOPSE
Revision
746 -
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Modified
Thu Sep 4 21:48:35 2003 UTC
(20 years, 11 months ago)
by
mmeineke
File length: 13351 byte(s)
Diff to
previous 738
added resetTime to the Global namespace.
added ability to reset the integrators in the NVT and NPT family.
Revision
677 -
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Modified
Mon Aug 11 19:41:36 2003 UTC
(21 years ago)
by
tim
File length: 9169 byte(s)
Diff to
previous 658
added method of moving zconstraint molecules to specified positions
Revision
600 -
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Modified
Mon Jul 14 22:38:13 2003 UTC
(21 years, 1 month ago)
by
gezelter
File length: 7038 byte(s)
Diff to
previous 597
Fixes for get and set routines in Atom and DirectionalAtom
Revision
586 -
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Modified
Wed Jul 9 22:14:06 2003 UTC
(21 years, 1 month ago)
by
mmeineke
File length: 4647 byte(s)
Diff to
previous 576
Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.
Revision
561 -
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Modified
Fri Jun 20 20:29:36 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 3833 byte(s)
Diff to
previous 560
Most of the integrator and NVT seem to be working now.
Revision
559 -
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Modified
Thu Jun 19 22:02:44 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 2200 byte(s)
Diff to
previous 555
slowly converting to new integrator and forcefield names.
Revision
555 -
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Modified
Tue Jun 17 21:56:15 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 2155 byte(s)
Diff to
previous 548
Added Teng's parmeters fro the ghost Bend in TraPPE_Ex
some work on the integrator. ( incomplete)
Revision
548 -
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Modified
Wed Jun 4 21:06:45 2003 UTC
(21 years, 2 months ago)
by
mmeineke
File length: 1975 byte(s)
Diff to
previous 542
added constrainA and constrainB to the Symplectic integrator
Revision
542 -
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Modified
Fri May 30 21:31:48 2003 UTC
(21 years, 3 months ago)
by
mmeineke
File length: 1714 byte(s)
Diff to
previous 541
currently modifiying Symplectic to become the basic integrator.
Revision
541 -
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Modified
Fri May 30 20:19:44 2003 UTC
(21 years, 3 months ago)
by
mmeineke
File length: 1666 byte(s)
Diff to
previous 540
added some member variables for position, velocity, etc.
Revision
466 -
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Modified
Mon Apr 7 14:30:36 2003 UTC
(21 years, 4 months ago)
by
gezelter
File length: 2106 byte(s)
Diff to
previous 423
Added ExtendedSystem infrastructure for NPT and NVT calculations
Revision
423 -
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Modified
Thu Mar 27 20:12:15 2003 UTC
(21 years, 5 months ago)
by
mmeineke
File length: 1951 byte(s)
Diff to
previous 378
I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.