Revision 120 - (view) (annotate) - [select for diffs]
Modified Tue Jun 16 22:01:48 2009 UTC (11 years, 8 months ago) by wdelano
File length: 1865 byte(s)
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warnings

Revision 115 - (view) (annotate) - [select for diffs]
Modified Thu May 7 14:35:26 2009 UTC (11 years, 10 months ago) by gilbertke
File length: 1838 byte(s)
Diff to previous 114

added charge-charge routines

Revision 114 - (view) (annotate) - [select for diffs]
Modified Wed Apr 29 19:07:31 2009 UTC (11 years, 10 months ago) by gilbertke
File length: 1808 byte(s)
Diff to previous 113

added code for amber energy functions

Revision 113 - (view) (annotate) - [select for diffs]
Modified Mon Apr 13 13:58:10 2009 UTC (11 years, 10 months ago) by gilbertke
File length: 1973 byte(s)
Diff to previous 108

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 ago) by wdelano
File length: 1973 byte(s)
Diff to previous 106

Revision 106 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 21:04:40 2009 UTC (12 years ago) by wdelano
File length: 1973 byte(s)
Diff to previous 105

KEG_OPENMP ext

Revision 105 - (view) (annotate) - [select for diffs]
Modified Fri Feb 20 21:01:21 2009 UTC (12 years ago) by gilbertke
File length: 1942 byte(s)
Diff to previous 103

add job_contro.h

Revision 103 - (view) (annotate) - [select for diffs]
Modified Thu Feb 19 01:37:38 2009 UTC (12 years ago) by gilbertke
File length: 1943 byte(s)
Diff to previous 102

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, 1 month ago) by gilbertke
File length: 1939 byte(s)
Diff to previous 89

combine rings and srings to eliminate duplication

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Modified Thu Jan 15 14:13:58 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 1956 byte(s)
Diff to previous 87

resolved problem in read_sdf, removed omp pragma in ehal

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Modified Mon Jan 12 17:11:11 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 1940 byte(s)
Diff to previous 85

fixed corruption in mengine.c and bug in ehal.c

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Modified Mon Jan 12 15:05:44 2009 UTC (12 years, 1 month ago) by gilbertke
File length: 1940 byte(s)
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more cleanup and code removal

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Modified Wed Dec 3 03:46:32 2008 UTC (12 years, 3 months ago) by gilbertke
File length: 1964 byte(s)
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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, 3 months ago) by wdelano
File length: 2020 byte(s)
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code merge 20081130

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Modified Thu Jul 31 16:34:52 2008 UTC (12 years, 7 months ago) by tjod
File length: 2547 byte(s)
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Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

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Modified Tue Jul 8 19:22:35 2008 UTC (12 years, 8 months ago) by tjod
File length: 2475 byte(s)
Diff to previous 27

add files for configure and make

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Modified Tue Jul 8 19:10:25 2008 UTC (12 years, 8 months ago) by tjod
File length: 2646 byte(s)
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move mengine src to reflect new freemol directory structure

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Modified Thu Jun 19 00:26:16 2008 UTC (12 years, 8 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/Makefile
File length: 2646 byte(s)
Diff to previous 3

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 (12 years, 9 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/Makefile
File length: 2644 byte(s)

test