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Revision 1670 - Directory Listing - [select for diffs]
Modified Fri Jan 27 19:07:19 2012 UTC (13 years, 7 months ago) by chuckv
Diff to previous 1623 
Adding experimental branch for calculation of the heatflux based on old version of OpenMD.
This will need to be ported to the development branch later.
Revision 1623 - Directory Listing - [select for diffs]
Modified Mon Sep 12 21:49:41 2011 UTC (14 years ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1607 
Adding Repulsive Power potential
Revision 1607 - Directory Listing - [select for diffs]
Modified Mon Aug 8 19:40:28 2011 UTC (14 years, 1 month ago) by jmichalk
Original Path: trunk/forceFields
Diff to previous 1604 
Added the EADM.frc forcefield file -JRM
Revision 1604 - Directory Listing - [select for diffs]
Modified Mon Aug 8 18:53:40 2011 UTC (14 years, 1 month ago) by jmichalk
Original Path: trunk/forceFields
Diff to previous 1563 
This commit should allow EADM simulations to be run on the cluster. Main additions include EADM_FF.hpp/cpp as well as a system dipole correlation option in DynamicProps.
Revision 1563 - Directory Listing - [select for diffs]
Modified Wed May 18 19:27:54 2011 UTC (14 years, 3 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1556 
Matched default Charges for OH and HO (Hydroxyl) to the values from
OPLS paper.
Revision 1556 - Directory Listing - [select for diffs]
Modified Tue May 10 20:55:38 2011 UTC (14 years, 4 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1526 
Changed DUFF to match new option section format.
Revision 1526 - Directory Listing - [select for diffs]
Modified Wed Nov 24 17:40:12 2010 UTC (14 years, 9 months ago) by kstocke1
Original Path: trunk/forceFields
Diff to previous 1449 
Completed SMIPD to Langevin Hull integrator name change
Revision 1449 - Directory Listing - [select for diffs]
Modified Thu Jun 17 14:59:32 2010 UTC (15 years, 2 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1435 
Aluminum fixes
Revision 1435 - Directory Listing - [select for diffs]
Modified Fri Apr 16 17:44:03 2010 UTC (15 years, 4 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1418 
Added EAM line for Art Voter's aluminum potential
Revision 1418 - Directory Listing - [select for diffs]
Modified Thu Mar 25 20:44:11 2010 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1414 
new params
Revision 1414 - Directory Listing - [select for diffs]
Modified Thu Mar 25 19:24:53 2010 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1403 
Added some missing bend and torsion types
Revision 1403 - Directory Listing - [select for diffs]
Modified Fri Jan 15 20:36:36 2010 UTC (15 years, 7 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1395 
Install bugs, tweaks of samples
Revision 1395 - Directory Listing - [select for diffs]
Modified Fri Dec 4 17:38:47 2009 UTC (15 years, 9 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1390 
fixing make install process
Revision 1390 - Directory Listing - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 9 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1363 
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)
Revision 1363 - Directory Listing - [select for diffs]
Modified Tue Sep 8 19:12:52 2009 UTC (16 years ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1314 
Adding alternate water models to Amber parameters.  The approved model
for Amber is still TIP3P, but if you want reasonable water dynamics,
you need SPC/E.  OOPSE/OpenMD will now give you the choice.
Revision 1314 - Directory Listing - [select for diffs]
Modified Thu Oct 30 15:10:49 2008 UTC (16 years, 10 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1289 
fixed a few bugs in the options, added base atom types
Revision 1289 - Directory Listing - [select for diffs]
Modified Wed Sep 10 19:40:06 2008 UTC (17 years ago) by cli2
Original Path: trunk/forceFields
Diff to previous 1279 
Fixes for Torsions and Inversions, Amber is mostly working now.
Revision 1279 - Directory Listing - [select for diffs]
Modified Wed Jul 16 02:06:45 2008 UTC (17 years, 1 month ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1278 
All Your Base are belong to us!
Revision 1278 - Directory Listing - [select for diffs]
Modified Mon Jul 14 12:36:39 2008 UTC (17 years, 2 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1276 
fixed some incorrect types
Revision 1276 - Directory Listing - [select for diffs]
Modified Mon Jul 7 19:10:55 2008 UTC (17 years, 2 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1273 
Changed parameters for S-S interactions on gold surface.
Revision 1273 - Directory Listing - [select for diffs]
Modified Tue Jul 1 18:30:17 2008 UTC (17 years, 2 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1270 
Changes to thiol model.
Revision 1270 - Directory Listing - [select for diffs]
Modified Tue Jul 1 13:29:02 2008 UTC (17 years, 2 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1259 
Adding infrastructure for Amber force field
Revision 1259 - Directory Listing - [select for diffs]
Modified Mon Jun 16 19:53:53 2008 UTC (17 years, 2 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1258 
Added TraPPE torsions for thiols.
Revision 1258 - Directory Listing - [select for diffs]
Modified Wed Jun 11 19:03:39 2008 UTC (17 years, 3 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1257 
Adding Trappe torsion types and fixing Opls types
Revision 1257 - Directory Listing - [select for diffs]
Modified Wed Jun 11 16:49:56 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1256 
Code work on thiols and TraPPE torsions.
Revision 1256 - Directory Listing - [select for diffs]
Modified Tue Jun 10 16:34:36 2008 UTC (17 years, 3 months ago) by kfletche
Original Path: trunk/forceFields
Diff to previous 1255 
*** empty log message ***
Revision 1255 - Directory Listing - [select for diffs]
Modified Mon Jun 9 15:10:56 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1254 
Changes.
Revision 1254 - Directory Listing - [select for diffs]
Modified Fri Jun 6 15:55:54 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1252 
Removed accidental print lines.
Revision 1252 - Directory Listing - [select for diffs]
Modified Thu Jun 5 15:53:59 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1250 
Fixed typo in LJinteraction types. LJ-metal appears to work now.
Revision 1250 - Directory Listing - [select for diffs]
Modified Wed Jun 4 15:26:39 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1245 
Added parameters for Lennard-Jones Thiol potential.
Revision 1245 - Directory Listing - [select for diffs]
Modified Tue May 27 16:39:06 2008 UTC (17 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1242 
Checking in changes for Hefland moment calculations
Revision 1242 - Directory Listing - [select for diffs]
Modified Wed May 14 14:31:48 2008 UTC (17 years, 4 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1229 
Changes....
Revision 1229 - Directory Listing - [select for diffs]
Modified Mon Mar 3 17:14:37 2008 UTC (17 years, 6 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1210 
Changes to MAW. New form of the potential and cleanup.
Revision 1210 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 7 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1159 
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 1159 - Directory Listing - [select for diffs]
Modified Thu Jul 12 23:19:16 2007 UTC (18 years, 2 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1157 
Added metal-non-metal section
Revision 1157 - Directory Listing - [select for diffs]
Modified Thu Jul 12 17:08:14 2007 UTC (18 years, 2 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1154 
Broken files on install
Revision 1154 - Directory Listing - [select for diffs]
Modified Mon Jul 9 21:05:41 2007 UTC (18 years, 2 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1134 
Added MnM forcefield.
Revision 1134 - Directory Listing - [select for diffs]
Modified Sat May 26 17:42:05 2007 UTC (18 years, 3 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 1081 
Changes to sutton-chen force.
Revision 1081 - Directory Listing - [select for diffs]
Modified Thu Oct 19 20:49:05 2006 UTC (18 years, 10 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 1024 
updated OpenBabel to version 2.0.2
Revision 1024 - Directory Listing - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (19 years ago) by tim
Original Path: trunk/forceFields
Diff to previous 1007 
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 1007 - Directory Listing - [select for diffs]
Modified Wed Jul 19 12:33:20 2006 UTC (19 years, 1 month ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 983 
Added TRED parameters to forcefield
Revision 983 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (19 years, 3 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 981 
testing GB, removing CM drift in Langevin Dynamics, fixing a memory
leak, adding a visitor
Revision 981 - Directory Listing - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (19 years, 3 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 979 
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 979 - Directory Listing - [select for diffs]
Modified Thu May 25 21:40:57 2006 UTC (19 years, 3 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 885 
Added TIP5P-E and fixed a bug for Thermodynamic integration (you can now have a lambda of 0)
Revision 885 - Directory Listing - [select for diffs]
Modified Wed Feb 8 18:21:40 2006 UTC (19 years, 7 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 862 
added DPD molecule type parameters
Revision 862 - Directory Listing - [select for diffs]
Modified Fri Jan 13 00:09:34 2006 UTC (19 years, 8 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 855 
Changes in Sutton-Chen units
Revision 855 - Directory Listing - [select for diffs]
Modified Thu Jan 12 20:01:14 2006 UTC (19 years, 8 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 843 
All of the OpenBabel stuff needs to be installed
Revision 843 - Directory Listing - [select for diffs]
Modified Tue Jan 10 22:55:08 2006 UTC (19 years, 8 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 839 
Changed conversion factor.
Revision 839 - Directory Listing - [select for diffs]
Modified Mon Jan 9 19:26:27 2006 UTC (19 years, 8 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 836 
Added energy scaling to section parsers.
Revision 836 - Directory Listing - [select for diffs]
Modified Fri Jan 6 20:27:15 2006 UTC (19 years, 8 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 830 
Add force file.
Revision 830 - Directory Listing - [select for diffs]
Modified Thu Dec 29 20:19:23 2005 UTC (19 years, 8 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 785 
Changes in forcefield.
Revision 785 - Directory Listing - [select for diffs]
Modified Mon Dec 5 19:07:29 2005 UTC (19 years, 9 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 760 
Adding .frc file for CLAYFF
Revision 760 - Directory Listing - [select for diffs]
Modified Mon Nov 21 14:59:34 2005 UTC (19 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 732 
adding openbabel data files
Revision 732 - Directory Listing - [select for diffs]
Modified Tue Nov 15 15:34:09 2005 UTC (19 years, 9 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 722 
Added sutton-chen to makefile.
Revision 722 - Directory Listing - [select for diffs]
Modified Wed Nov 9 00:11:15 2005 UTC (19 years, 10 months ago) by chuckv
Original Path: trunk/forceFields
Diff to previous 697 
Added force files for Sutton-Chen and Quantum Sutton-Chen
Revision 697 - Directory Listing - [select for diffs]
Modified Wed Oct 26 23:30:23 2005 UTC (19 years, 10 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 684 
added a test atom type
Revision 684 - Directory Listing - [select for diffs]
Modified Tue Oct 18 21:13:21 2005 UTC (19 years, 10 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 683 
Fixing GB parameters
Revision 683 - Directory Listing - [select for diffs]
Modified Tue Oct 18 18:36:14 2005 UTC (19 years, 10 months ago) by kdaily
Original Path: trunk/forceFields
Diff to previous 668 
Changed the parameters for the Gay-Berne type
Revision 668 - Directory Listing - [select for diffs]
Modified Fri Oct 14 15:44:37 2005 UTC (19 years, 11 months ago) by kdaily
Original Path: trunk/forceFields
Diff to previous 660 
Add parts for the GayBerne LJ
Revision 660 - Directory Listing - [select for diffs]
Modified Wed Oct 12 21:00:11 2005 UTC (19 years, 11 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 634 
Messing with 2-point water models
Revision 634 - Directory Listing - [select for diffs]
Modified Wed Sep 28 16:32:21 2005 UTC (19 years, 11 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 593 
Added DIP atom types for 2-point water model
Revision 593 - Directory Listing - [select for diffs]
Modified Thu Sep 15 00:10:58 2005 UTC (19 years, 11 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 550 
re-added Cl- and Na+
Revision 550 - Directory Listing - [select for diffs]
Modified Sun May 29 21:14:38 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 535 
Re-entered the TIP4P-Ew water model. It was apparently wiped earlier this month...
Revision 535 - Directory Listing - [select for diffs]
Modified Wed May 18 19:06:22 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 532 
just some tap changes
Revision 532 - Directory Listing - [select for diffs]
Modified Tue May 17 22:35:01 2005 UTC (20 years, 3 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 529 
Modifications to tap.  Also correcting changes to the previous merge that were not caught
Revision 529 - Directory Listing - [select for diffs]
Modified Tue May 17 02:09:25 2005 UTC (20 years, 3 months ago) by kdaily
Original Path: trunk/forceFields
Diff to previous 528 
added gb
Revision 528 - Directory Listing - [select for diffs]
Modified Fri May 13 20:36:15 2005 UTC (20 years, 4 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 527 
Better tap
Revision 527 - Directory Listing - [select for diffs]
Modified Thu May 12 19:43:48 2005 UTC (20 years, 4 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 524 
Couple of changes for TAP water.  Need to parametrize.
Revision 524 - Directory Listing - [select for diffs]
Modified Thu May 5 15:06:04 2005 UTC (20 years, 4 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 523 
Changed SHED to TAP
Revision 523 - Directory Listing - [select for diffs]
Modified Thu May 5 14:47:35 2005 UTC (20 years, 4 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 519 
OOPSE setup for TAP water.  It's not parametrized, but OOPSE will now let me run it...
Revision 519 - Directory Listing - [select for diffs]
Modified Fri Apr 29 16:26:27 2005 UTC (20 years, 4 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 464 
Added TIP4P-Ew
Revision 464 - Directory Listing - [select for diffs]
Modified Mon Apr 11 20:18:53 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 454 
fixing of the quadrupoles
Revision 454 - Directory Listing - [select for diffs]
Modified Fri Apr 8 14:41:40 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 446 
added Cl- and Na+
Revision 446 - Directory Listing - [select for diffs]
Modified Mon Mar 21 22:34:40 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 444 
Corrected changes to the forcefield files
Revision 444 - Directory Listing - [select for diffs]
Modified Mon Mar 21 20:50:44 2005 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/forceFields
Diff to previous 433 
Chris debugging stuff.  HE WILL CHANGE THIS BACK, RIGHT?
Revision 433 - Directory Listing - [select for diffs]
Modified Fri Mar 11 15:52:59 2005 UTC (20 years, 6 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 418 
quadrupoles for SSD models
Revision 418 - Directory Listing - [select for diffs]
Modified Thu Mar 10 16:14:07 2005 UTC (20 years, 6 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 414 
minor change
Revision 414 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:58:33 2005 UTC (20 years, 6 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 412 
fix a bug in SectionParser (lineNo is not updated)
Revision 412 - Directory Listing - [select for diffs]
Modified Wed Mar 9 17:28:11 2005 UTC (20 years, 6 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 399 
change the format of DUFF2
Revision 399 - Directory Listing - [select for diffs]
Modified Tue Mar 8 21:05:18 2005 UTC (20 years, 6 months ago) by gezelter
Original Path: trunk/forceFields
Diff to previous 272 
Added a charge for Chlorine
Revision 272 - Directory Listing - [select for diffs]
Modified Mon Jan 17 22:17:20 2005 UTC (20 years, 7 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 268 
forget to set dipole for lipid head group
Revision 268 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:37:28 2005 UTC (20 years, 7 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 245 
sync Makefile
Revision 245 - Directory Listing - [select for diffs]
Modified Wed Jan 12 17:25:52 2005 UTC (20 years, 8 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 244 
remove some useless force fields
Revision 244 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:36:50 2005 UTC (20 years, 8 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 243 
adding new format of EAM force field
Revision 243 - Directory Listing - [select for diffs]
Modified Tue Jan 11 16:23:42 2005 UTC (20 years, 8 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 241 
rename newDUFF.frc to DUFF2.frc
Revision 241 - Directory Listing - [select for diffs]
Modified Thu Dec 16 19:00:23 2004 UTC (20 years, 8 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 237 
adding new EAM force field files
Revision 237 - Directory Listing - [select for diffs]
Modified Tue Dec 7 02:18:54 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 236 
merge WATER force field into DUFF
Revision 236 - Directory Listing - [select for diffs]
Modified Tue Dec 7 01:33:42 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 235 
change the force constant of bonds
Revision 235 - Directory Listing - [select for diffs]
Modified Sun Dec 5 22:21:55 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 234 
minor fix in DUFF
Revision 234 - Directory Listing - [select for diffs]
Modified Sun Dec 5 17:12:18 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 233 
minor fix in force field file
Revision 233 - Directory Listing - [select for diffs]
Modified Fri Dec 3 00:06:11 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 232 
minor fix
Revision 232 - Directory Listing - [select for diffs]
Modified Thu Dec 2 23:15:04 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 219 
new ForceField format
Revision 219 - Directory Listing - [select for diffs]
Modified Fri Nov 19 20:37:11 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 218 
new DUFF forcefield
Revision 218 - Directory Listing - [select for diffs]
Modified Thu Nov 18 21:42:31 2004 UTC (20 years, 9 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 58 
adding new format DUFF force field
Revision 58 - Directory Listing - [select for diffs]
Modified Mon Oct 11 14:26:10 2004 UTC (20 years, 11 months ago) by tim
Original Path: trunk/forceFields
Diff to previous 2 
add Makefile
Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 11 months ago) by gezelter
Original Path: trunk/forceFields 
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