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Revision 120 - (view) (annotate) - [selected]
Modified Tue Jun 16 22:01:48 2009 UTC (12 years ago) by wdelano
File length: 1865 byte(s)
Diff to previous 115
warnings
Revision 115 - (view) (annotate) - [select for diffs]
Modified Thu May 7 14:35:26 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 1838 byte(s)
Diff to previous 114 , to selected 120
added charge-charge routines
Revision 114 - (view) (annotate) - [select for diffs]
Modified Wed Apr 29 19:07:31 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 1808 byte(s)
Diff to previous 113 , to selected 120
added code for amber energy functions
Revision 113 - (view) (annotate) - [select for diffs]
Modified Mon Apr 13 13:58:10 2009 UTC (12 years, 2 months ago) by gilbertke
File length: 1973 byte(s)
Diff to previous 108 , to selected 120
added monitor tag and timer code to minimizer
Revision 108 - (view) (annotate) - [select for diffs]
Modified Fri Mar 6 21:16:52 2009 UTC (12 years, 3 months ago) by wdelano
File length: 1973 byte(s)
Diff to previous 106 , to selected 120

Revision 106 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 21:04:40 2009 UTC (12 years, 4 months ago) by wdelano
File length: 1973 byte(s)
Diff to previous 105 , to selected 120
KEG_OPENMP ext
Revision 105 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 21:01:21 2009 UTC (12 years, 4 months ago) by gilbertke
File length: 1942 byte(s)
Diff to previous 103 , to selected 120
add job_contro.h
Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (12 years, 4 months ago) by gilbertke
File length: 1943 byte(s)
Diff to previous 102 , to selected 120
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision 102 - (view) (annotate) - [select for diffs]
Modified Tue Jan 20 18:02:33 2009 UTC (12 years, 5 months ago) by gilbertke
File length: 1939 byte(s)
Diff to previous 89 , to selected 120
combine rings and srings to eliminate duplication
Revision 89 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 14:13:58 2009 UTC (12 years, 5 months ago) by gilbertke
File length: 1956 byte(s)
Diff to previous 87 , to selected 120
resolved problem in read_sdf, removed omp pragma in ehal
Revision 87 - (view) (annotate) - [select for diffs]
Modified Mon Jan 12 17:11:11 2009 UTC (12 years, 5 months ago) by gilbertke
File length: 1940 byte(s)
Diff to previous 85 , to selected 120
fixed corruption in mengine.c and bug in ehal.c
Revision 85 - (view) (annotate) - [select for diffs]
Modified Mon Jan 12 15:05:44 2009 UTC (12 years, 5 months ago) by gilbertke
File length: 1940 byte(s)
Diff to previous 63 , to selected 120
more cleanup and code removal
Revision 63 - (view) (annotate) - [select for diffs]
Modified Wed Dec 3 03:46:32 2008 UTC (12 years, 6 months ago) by gilbertke
File length: 1964 byte(s)
Diff to previous 58 , to selected 120
updated read_sdf type_mmx and first pass at using best practices
Revision 58 - (view) (annotate) - [select for diffs]
Modified Mon Dec 1 06:44:59 2008 UTC (12 years, 6 months ago) by wdelano
File length: 2020 byte(s)
Diff to previous 48 , to selected 120
code merge 20081130
Revision 48 - (view) (annotate) - [select for diffs]
Modified Thu Jul 31 16:34:52 2008 UTC (12 years, 10 months ago) by tjod
File length: 2547 byte(s)
Diff to previous 29 , to selected 120
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

Revision 29 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 19:22:35 2008 UTC (12 years, 11 months ago) by tjod
File length: 2475 byte(s)
Diff to previous 27 , to selected 120
add files for configure and make

Revision 27 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 19:10:25 2008 UTC (12 years, 11 months ago) by tjod
File length: 2646 byte(s)
Diff to previous 15 , to selected 120
move mengine src to reflect new freemol directory structure

Revision 15 - (view) (annotate) - [select for diffs]
Modified Thu Jun 19 00:26:16 2008 UTC (13 years ago) by tjod
Original Path: trunk/smi23d/src/mengine/Makefile
File length: 2646 byte(s)
Diff to previous 3 , to selected 120
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files.  Makefile reflects change from gmmx to mengine.

Revision 3 - (view) (annotate) - [select for diffs]
Added Mon Jun 9 21:38:26 2008 UTC (13 years ago) by tjod
Original Path: trunk/smi23d/src/mengine/Makefile
File length: 2644 byte(s)
Diff to selected 120
test

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