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Revision 120 - Directory Listing
Modified Tue Jun 16 22:01:48 2009 UTC (10 years, 4 months ago) by wdelano
warnings
Revision 119 - Directory Listing
Modified Tue Jun 16 21:36:00 2009 UTC (10 years, 4 months ago) by wdelano
printf( to fprintf(pcmlogfile,
Revision 118 - Directory Listing
Modified Fri May 22 19:58:59 2009 UTC (10 years, 4 months ago) by gilbertke
updated mmff94.prm with generalized constants
Revision 117 - Directory Listing
Modified Sat May 16 19:33:43 2009 UTC (10 years, 5 months ago) by gilbertke
added extra blank lines to write_sdf
Revision 116 - Directory Listing
Modified Thu May 14 14:04:15 2009 UTC (10 years, 5 months ago) by gilbertke
added number of connections and total bond order to atom definition in preparation for AM1BCC code
Revision 115 - Directory Listing
Modified Thu May 7 14:35:26 2009 UTC (10 years, 5 months ago) by gilbertke
added charge-charge routines
Revision 114 - Directory Listing
Modified Wed Apr 29 19:07:31 2009 UTC (10 years, 5 months ago) by gilbertke
added code for amber energy functions
Revision 113 - Directory Listing
Modified Mon Apr 13 13:58:10 2009 UTC (10 years, 6 months ago) by gilbertke
added monitor tag and timer code to minimizer
Revision 111 - Directory Listing
Modified Thu Mar 12 14:12:33 2009 UTC (10 years, 7 months ago) by gilbertke
more atom localization
Revision 110 - Directory Listing
Modified Thu Mar 12 01:43:50 2009 UTC (10 years, 7 months ago) by gilbertke
further cleanup and localization of atom data
Revision 109 - Directory Listing
Modified Fri Mar 6 21:18:36 2009 UTC (10 years, 7 months ago) by wdelano

Revision 108 - Directory Listing
Modified Fri Mar 6 21:16:52 2009 UTC (10 years, 7 months ago) by wdelano

Revision 107 - Directory Listing
Modified Sun Feb 22 16:04:49 2009 UTC (10 years, 7 months ago) by gilbertke
fixed read_sdf to use tabulator for electrostatics keyword, added read of dielectric constant
Revision 106 - Directory Listing
Modified Fri Feb 20 21:04:40 2009 UTC (10 years, 7 months ago) by wdelano
KEG_OPENMP ext
Revision 105 - Directory Listing
Modified Fri Feb 20 21:01:21 2009 UTC (10 years, 7 months ago) by gilbertke
add job_contro.h
Revision 104 - Directory Listing
Modified Fri Feb 20 14:09:46 2009 UTC (10 years, 7 months ago) by gilbertke
full dynamic memory allocation of molecule
Revision 103 - Directory Listing
Modified Thu Feb 19 01:37:38 2009 UTC (10 years, 7 months ago) by gilbertke
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision 102 - Directory Listing
Modified Tue Jan 20 18:02:33 2009 UTC (10 years, 8 months ago) by gilbertke
combine rings and srings to eliminate duplication
Revision 98 - Directory Listing
Modified Mon Jan 19 01:04:10 2009 UTC (10 years, 8 months ago) by gilbertke
cleanup of k*.c parameter assignment routines
Revision 97 - Directory Listing
Modified Sun Jan 18 16:44:49 2009 UTC (10 years, 9 months ago) by gilbertke
cleanup and removal of amber and opls
Revision 90 - Directory Listing
Modified Fri Jan 16 21:55:34 2009 UTC (10 years, 9 months ago) by gilbertke
code cleanup
Revision 89 - Directory Listing
Modified Thu Jan 15 14:13:58 2009 UTC (10 years, 9 months ago) by gilbertke
resolved problem in read_sdf, removed omp pragma in ehal
Revision 88 - Directory Listing
Modified Thu Jan 15 02:54:42 2009 UTC (10 years, 9 months ago) by wdelano
fixed spurious debug output
Revision 87 - Directory Listing
Modified Mon Jan 12 17:11:11 2009 UTC (10 years, 9 months ago) by gilbertke
fixed corruption in mengine.c and bug in ehal.c
Revision 86 - Directory Listing
Modified Mon Jan 12 16:21:45 2009 UTC (10 years, 9 months ago) by gilbertke
rewrote ehal to remove pow(x,y) function call
Revision 85 - Directory Listing
Modified Mon Jan 12 15:05:44 2009 UTC (10 years, 9 months ago) by gilbertke
more cleanup and code removal
Revision 75 - Directory Listing
Modified Mon Dec 15 18:03:29 2008 UTC (10 years, 10 months ago) by gilbertke
fixes in typeing to pass MMFF validation suite
Revision 68 - Directory Listing
Modified Wed Dec 10 15:37:34 2008 UTC (10 years, 10 months ago) by gilbertke
fixed typing errors - mmff test suite a to c
Revision 67 - Directory Listing
Modified Fri Dec 5 14:18:02 2008 UTC (10 years, 10 months ago) by gilbertke
added aromatic bonds in read_sdf removed TJO bailout
Revision 65 - Directory Listing
Modified Fri Dec 5 02:21:07 2008 UTC (10 years, 10 months ago) by gilbertke
added call to type in rd_sdf, fixed problem in type_mmx
Revision 64 - Directory Listing
Modified Thu Dec 4 02:03:23 2008 UTC (10 years, 10 months ago) by gilbertke
fixed bug in routine to recognize delocalized bonds in kbond.c
Revision 63 - Directory Listing
Modified Wed Dec 3 03:46:32 2008 UTC (10 years, 10 months ago) by gilbertke
updated read_sdf type_mmx and first pass at using best practices
Revision 62 - Directory Listing
Modified Tue Dec 2 07:28:56 2008 UTC (10 years, 10 months ago) by wdelano
fixed typos
Revision 61 - Directory Listing
Modified Mon Dec 1 22:23:40 2008 UTC (10 years, 10 months ago) by wdelano
minor
Revision 60 - Directory Listing
Modified Mon Dec 1 22:21:53 2008 UTC (10 years, 10 months ago) by wdelano
minor change
Revision 59 - Directory Listing
Modified Mon Dec 1 22:17:35 2008 UTC (10 years, 10 months ago) by gilbertke
deleting old h files
Revision 58 - Directory Listing
Modified Mon Dec 1 06:44:59 2008 UTC (10 years, 10 months ago) by wdelano
code merge 20081130
Revision 48 - Directory Listing
Modified Thu Jul 31 16:34:52 2008 UTC (11 years, 2 months ago) by tjod
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

Revision 47 - Directory Listing
Modified Mon Jul 28 20:16:38 2008 UTC (11 years, 2 months ago) by wdelano
install licenses too
Revision 43 - Directory Listing
Modified Mon Jul 28 19:54:19 2008 UTC (11 years, 2 months ago) by wdelano
add mengine license file
Revision 35 - Directory Listing
Modified Fri Jul 25 20:49:28 2008 UTC (11 years, 2 months ago) by tjod
tweak installation scripts

Revision 34 - Directory Listing
Modified Wed Jul 23 19:12:47 2008 UTC (11 years, 2 months ago) by tjod
remove include malloc.h for osx compatibility

Revision 33 - Directory Listing
Modified Wed Jul 23 01:04:58 2008 UTC (11 years, 2 months ago) by tjod
Don't write_sdf when missing parameters or other errors

Revision 32 - Directory Listing
Modified Fri Jul 18 18:50:15 2008 UTC (11 years, 3 months ago) by tjod
correct python script to use mengine.exe

Revision 31 - Directory Listing
Modified Fri Jul 18 18:47:27 2008 UTC (11 years, 3 months ago) by tjod
When aromatic bonds are encountered generate error on stderr and do not output sdf file.

Revision 29 - Directory Listing
Modified Tue Jul 8 19:22:35 2008 UTC (11 years, 3 months ago) by tjod
add files for configure and make

Revision 27 - Directory Listing
Added Tue Jul 8 19:10:25 2008 UTC (11 years, 3 months ago) by tjod
move mengine src to reflect new freemol directory structure