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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: 113291 byte(s)
Diff to previous 97
major rewrite - removing global data, adding electrostatics tag to read_sdf
Revision 97 - (view) (annotate) - [select for diffs]
Modified Sun Jan 18 16:44:49 2009 UTC (12 years, 5 months ago) by gilbertke
File length: 112923 byte(s)
Diff to previous 63
cleanup and removal of amber and opls
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: 118705 byte(s)
Diff to previous 58
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: 118959 byte(s)
Diff to previous 48
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: 118535 byte(s)
Diff to previous 27
Add modification notice to files modified for Freemol
per mengine/smi23d license requirements

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: 118460 byte(s)
Diff to previous 25
move mengine src to reflect new freemol directory structure

Revision 25 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 15:38:24 2008 UTC (12 years, 11 months ago) by tjod
Original Path: trunk/smi23d/src/mengine/readprm.c
File length: 118460 byte(s)
Diff to previous 15
Incoporate the parameter files mmff94.prm and mmxconst.prm
into the mengine code by turning them into header files.
Each line becomes a string array element that is parsed in
place of lines in the .prm files.  The .prm files are no
longer needed, but are not deleted from the repository.

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/readprm.c
File length: 118081 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 (13 years ago) by tjod
Original Path: trunk/smi23d/src/mengine/readprm.c
File length: 117734 byte(s)
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