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Revision 3384 - Directory Listing - [select for diffs]
Modified Fri Apr 18 16:55:15 2008 UTC (16 years, 2 months ago) by gezelter
Diff to previous 3366
Adding iterative looping to get better estimates of friction forces
from full-step velocities

Revision 3366 - Directory Listing - [select for diffs]
Modified Tue Mar 11 21:06:55 2008 UTC (16 years, 3 months ago) by chuckv
Diff to previous 3342
MnM interaction now works.

Revision 3342 - Directory Listing - [select for diffs]
Modified Fri Feb 8 21:33:46 2008 UTC (16 years, 4 months ago) by gezelter
Diff to previous 3325
updating configure process

Revision 3325 - Directory Listing - [select for diffs]
Modified Wed Jan 23 21:22:50 2008 UTC (16 years, 5 months ago) by xsun
Diff to previous 3319
Fixed Langevin Dynamics and DLM

Revision 3319 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (16 years, 5 months ago) by gezelter
Diff to previous 3295
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 3295 - Directory Listing - [select for diffs]
Modified Fri Dec 7 15:01:24 2007 UTC (16 years, 6 months ago) by cpuglis
Diff to previous 3250
does ifdef check for computational geometry packages

Revision 3250 - Directory Listing - [select for diffs]
Modified Fri Oct 5 19:02:09 2007 UTC (16 years, 9 months ago) by xsun
Diff to previous 3145
Fixed some bugs in LDForceManager.cpp

Revision 3145 - Directory Listing - [select for diffs]
Modified Thu May 31 17:46:49 2007 UTC (17 years, 1 month ago) by chuckv
Diff to previous 3129
Starting NPT Langevin. Added new force manager files.

Revision 3129 - Directory Listing - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (17 years, 2 months ago) by chrisfen
Diff to previous 3126
SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

Revision 3126 - Directory Listing - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (17 years, 3 months ago) by gezelter
Diff to previous 3118
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 3118 - Directory Listing - [select for diffs]
Modified Fri Feb 2 18:55:21 2007 UTC (17 years, 5 months ago) by chuckv
Diff to previous 3055
Spherical boundary conditions.

Revision 3055 - Directory Listing - [select for diffs]
Modified Thu Oct 19 15:57:07 2006 UTC (17 years, 8 months ago) by gezelter
Diff to previous 2994
Added velocitizer utility program, added samples of its use to the
builder samples.

Revision 2994 - Directory Listing - [select for diffs]
Modified Fri Sep 1 19:16:02 2006 UTC (17 years, 10 months ago) by gezelter
Diff to previous 2991
adding NgammaT integrator

Revision 2991 - Directory Listing - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (17 years, 10 months ago) by chrisfen
Diff to previous 2917
fixes to zang writing

Revision 2917 - Directory Listing - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years ago) by chrisfen
Diff to previous 2879
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 2879 - Directory Listing - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years ago) by chrisfen
Diff to previous 2802
MPI thermodynamic integration works now.

Revision 2802 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (18 years, 1 month ago) by gezelter
Diff to previous 2787
testing GB, removing CM drift in Langevin Dynamics, fixing a memory
leak, adding a visitor

Revision 2787 - Directory Listing - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (18 years, 1 month ago) by gezelter
Diff to previous 2767
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 2767 - Directory Listing - [select for diffs]
Modified Wed May 24 16:18:00 2006 UTC (18 years, 1 month ago) by tim
Diff to previous 2766
fix a bug in parsing HydroProp file

Revision 2766 - Directory Listing - [select for diffs]
Modified Wed May 24 15:24:52 2006 UTC (18 years, 1 month ago) by gezelter
Diff to previous 2759
Fixed a bug when spherical boundary conditions were off.

Revision 2759 - Directory Listing - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 1 month ago) by tim
Diff to previous 2752
Adding single precision capabilities to c++ side

Revision 2752 - Directory Listing - [select for diffs]
Modified Tue May 16 02:06:37 2006 UTC (18 years, 1 month ago) by gezelter
Diff to previous 2733
*** empty log message ***

Revision 2733 - Directory Listing - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (18 years, 2 months ago) by gezelter
Diff to previous 2681
Adding spherical boundary conditions to LD integrator

Revision 2681 - Directory Listing - [select for diffs]
Modified Fri Mar 31 18:09:22 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2646
NPrT might work now

Revision 2646 - Directory Listing - [select for diffs]
Modified Tue Mar 21 00:26:55 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2644
Fix a bug in friction calculation for ellipsoid

Revision 2644 - Directory Listing - [select for diffs]
Modified Mon Mar 20 19:12:14 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2634
Verify the correctness of Ellipsoid's hydrodynamics properties

Revision 2634 - Directory Listing - [select for diffs]
Modified Fri Mar 17 23:20:35 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2632
refactor Hydrodynamics module.

Revision 2632 - Directory Listing - [select for diffs]
Modified Thu Mar 16 22:50:48 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2611
LagevinDynamics is working?

Revision 2611 - Directory Listing - [select for diffs]
Modified Mon Mar 13 22:42:40 2006 UTC (18 years, 3 months ago) by tim
Diff to previous 2476
LangevinDynamics in progress

Revision 2476 - Directory Listing - [select for diffs]
Modified Fri Dec 2 20:10:56 2005 UTC (18 years, 7 months ago) by gezelter
Diff to previous 2469
Got rid of spurious printing out of timestep

Revision 2469 - Directory Listing - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (18 years, 7 months ago) by tim
Diff to previous 2448
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 2448 - Directory Listing - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
Diff to previous 2404
OptionSectionParser get compiled

Revision 2404 - Directory Listing - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (18 years, 8 months ago) by chrisfen
Diff to previous 2380
fixed a capitalization problem with NPT integrator initialization

Revision 2380 - Directory Listing - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (18 years, 8 months ago) by tim
Diff to previous 2364
Customized StatWriter is working

Revision 2364 - Directory Listing - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (18 years, 8 months ago) by tim
Diff to previous 2321
rewrite Globals

Revision 2321 - Directory Listing - [select for diffs]
Modified Thu Sep 22 00:08:03 2005 UTC (18 years, 9 months ago) by chuckv
Diff to previous 2320
Removed print statement for angular momentum and inertia tensor from velocitizer.

Revision 2320 - Directory Listing - [select for diffs]
Modified Thu Sep 22 00:04:56 2005 UTC (18 years, 9 months ago) by chuckv
Diff to previous 2256
Removed print statements for remove angular momentum.

Revision 2256 - Directory Listing - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (19 years, 1 month ago) by chuckv
Diff to previous 2252
Changes to remove angular momentum.

Revision 2252 - Directory Listing - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 1 month ago) by chuckv
Diff to previous 2244
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 2244 - Directory Listing - [select for diffs]
Modified Sun May 29 00:09:13 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2243
dding resetIntegrator

Revision 2243 - Directory Listing - [select for diffs]
Modified Sun May 29 00:06:14 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2239
adding resetIntegrator

Revision 2239 - Directory Listing - [select for diffs]
Modified Sun May 22 21:36:21 2005 UTC (19 years, 1 month ago) by chuckv
Diff to previous 2238
Fix to print pressure tensor.

Revision 2238 - Directory Listing - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2237
adding keyword printPressureTensor

Revision 2237 - Directory Listing - [select for diffs]
Modified Fri May 20 19:27:03 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2236
NPrT in progress

Revision 2236 - Directory Listing - [select for diffs]
Modified Fri May 20 16:01:38 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2235
NPrT in progress

Revision 2235 - Directory Listing - [select for diffs]
Modified Thu May 19 21:31:23 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2234
NPAT is working

Revision 2234 - Directory Listing - [select for diffs]
Modified Thu May 19 15:49:53 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2233
fix bug in NPAT and NPrT

Revision 2233 - Directory Listing - [select for diffs]
Modified Thu May 19 04:28:26 2005 UTC (19 years, 1 month ago) by tim
Diff to previous 2204
adding NPAT and NPrT integrators

Revision 2204 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
Diff to previous 2168
xemacs has been drafted to perform our indentation services

Revision 2168 - Directory Listing - [select for diffs]
Modified Tue Apr 12 14:24:29 2005 UTC (19 years, 2 months ago) by chrisfen
Diff to previous 2125
minor change to TI output

Revision 2125 - Directory Listing - [select for diffs]
Modified Tue Mar 15 14:21:31 2005 UTC (19 years, 3 months ago) by gezelter
Diff to previous 2101
VelocityVerletIntegrator already deletes and Nullifies restWriter,
so Integrator shouldn't do it.

Revision 2101 - Directory Listing - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (19 years, 3 months ago) by chrisfen
Diff to previous 2077
First commit of the new restraints code

Revision 2077 - Directory Listing - [select for diffs]
Modified Wed Mar 2 16:28:20 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2076
info_ in Velocitizer is not initialized which causes a seg fault

Revision 2076 - Directory Listing - [select for diffs]
Modified Wed Mar 2 15:36:14 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2072
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator

Revision 2072 - Directory Listing - [select for diffs]
Modified Tue Mar 1 23:02:33 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2069
replace SPRNG by MTRand

Revision 2069 - Directory Listing - [select for diffs]
Modified Tue Mar 1 20:10:14 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2068
fix compilation problem for g++ 3.4

Revision 2068 - Directory Listing - [select for diffs]
Modified Tue Mar 1 19:11:47 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2065
adding OOPSERandNumGen

Revision 2065 - Directory Listing - [select for diffs]
Modified Tue Mar 1 14:45:45 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2060
adding MersenneTwister random number generator

Revision 2060 - Directory Listing - [select for diffs]
Modified Thu Feb 24 20:55:07 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2019
adding basic_teebuf which can operate on multiple stream simutaneously.

Revision 2019 - Directory Listing - [select for diffs]
Modified Mon Feb 14 18:12:43 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2010
fix a bug in VelocityVerletIntegrator : last frame is written twice

Revision 2010 - Directory Listing - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 2008
maximum length defaults to the cutoff radius

Revision 2008 - Directory Listing - [select for diffs]
Modified Sun Feb 13 19:10:25 2005 UTC (19 years, 4 months ago) by tim
Diff to previous 1960
dynamicProps get built

Revision 1960 - Directory Listing - [select for diffs]
Modified Wed Jan 26 15:26:47 2005 UTC (19 years, 5 months ago) by tim
Diff to previous 1957
forget to add eorWriter

Revision 1957 - Directory Listing - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (19 years, 5 months ago) by tim
Diff to previous 1955
(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 1955 - Directory Listing - [select for diffs]
Modified Mon Jan 17 16:58:32 2005 UTC (19 years, 5 months ago) by tim
Diff to previous 1954
fix a bug in loading initial extended system parameters

Revision 1954 - Directory Listing - [select for diffs]
Modified Mon Jan 17 16:05:30 2005 UTC (19 years, 5 months ago) by tim
Diff to previous 1951
forget to set maxIterNum_ in NVT

Revision 1951 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (19 years, 5 months ago) by gezelter
Diff to previous 1930
moved Package variable into subdirectory makefiles to speed up
the building process

Revision 1930 - Directory Listing - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
Diff to previous 1777
merging new_design branch into OOPSE-2.0

Revision 1777 - Directory Listing - [select for diffs]
Modified Wed Nov 24 18:06:14 2004 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 1772
improved restraints

Revision 1772 - Directory Listing - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 1730
Improvements to restraints

Revision 1730 - Directory Listing - [select for diffs]
Modified Thu Nov 11 21:47:05 2004 UTC (19 years, 7 months ago) by chrisfen
Diff to previous 1708
Commented out some write statements

Revision 1708 - Directory Listing - [select for diffs]
Modified Thu Nov 4 16:20:55 2004 UTC (19 years, 8 months ago) by gezelter
Diff to previous 1625
Don't remember what I did

Revision 1625 - Directory Listing - [select for diffs]
Modified Thu Oct 21 16:22:01 2004 UTC (19 years, 8 months ago) by tim
Diff to previous 1559
replace old GebericData with  new GenericData

Revision 1559 - Directory Listing - [select for diffs]
Modified Mon Oct 11 22:15:56 2004 UTC (19 years, 8 months ago) by tim
Diff to previous 1513
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp

Revision 1513 - Directory Listing - [select for diffs]
Modified Wed Sep 29 21:55:03 2004 UTC (19 years, 9 months ago) by tim
Diff to previous 1503
define DEV_ROOT as relative path

Revision 1503 - Directory Listing - [select for diffs]
Modified Wed Sep 29 14:59:25 2004 UTC (19 years, 9 months ago) by tim
Diff to previous 1497
change Makefile to relative path

Revision 1497 - Directory Listing - [select for diffs]
Modified Tue Sep 28 20:44:02 2004 UTC (19 years, 9 months ago) by tim
Diff to previous 1492
*** empty log message ***

Revision 1492 - Directory Listing - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (19 years, 9 months ago) by tim
Diff to previous 1490
change the #include in source files

Revision 1490 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (19 years, 9 months ago) by gezelter
Import of OOPSE v. 2.0

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