Revision
126 -
Directory Listing
Modified
Thu Jun 18 18:53:19 2009 UTC
(11 years, 7 months ago)
by
wdelano
Revision
125 -
Directory Listing
Modified
Thu Jun 18 18:38:50 2009 UTC
(11 years, 7 months ago)
by
wdelano
added fn prototypes; eliminated more warnings
Revision
124 -
Directory Listing
Modified
Wed Jun 17 01:42:14 2009 UTC
(11 years, 7 months ago)
by
gilbertke
updated code to remove compiler warnings
Revision
123 -
Directory Listing
Modified
Tue Jun 16 22:59:11 2009 UTC
(11 years, 7 months ago)
by
wdelano
added WIN32 support
Revision
120 -
Directory Listing
Modified
Tue Jun 16 22:01:48 2009 UTC
(11 years, 7 months ago)
by
wdelano
warnings
Revision
119 -
Directory Listing
Modified
Tue Jun 16 21:36:00 2009 UTC
(11 years, 7 months ago)
by
wdelano
printf( to fprintf(pcmlogfile,
Revision
118 -
Directory Listing
Modified
Fri May 22 19:58:59 2009 UTC
(11 years, 7 months ago)
by
gilbertke
updated mmff94.prm with generalized constants
Revision
117 -
Directory Listing
Modified
Sat May 16 19:33:43 2009 UTC
(11 years, 8 months ago)
by
gilbertke
added extra blank lines to write_sdf
Revision
116 -
Directory Listing
Modified
Thu May 14 14:04:15 2009 UTC
(11 years, 8 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
(11 years, 8 months ago)
by
gilbertke
added charge-charge routines
Revision
114 -
Directory Listing
Modified
Wed Apr 29 19:07:31 2009 UTC
(11 years, 8 months ago)
by
gilbertke
added code for amber energy functions
Revision
113 -
Directory Listing
Modified
Mon Apr 13 13:58:10 2009 UTC
(11 years, 9 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
(11 years, 10 months ago)
by
gilbertke
more atom localization
Revision
110 -
Directory Listing
Modified
Thu Mar 12 01:43:50 2009 UTC
(11 years, 10 months ago)
by
gilbertke
further cleanup and localization of atom data
Revision
109 -
Directory Listing
Modified
Fri Mar 6 21:18:36 2009 UTC
(11 years, 10 months ago)
by
wdelano
Revision
108 -
Directory Listing
Modified
Fri Mar 6 21:16:52 2009 UTC
(11 years, 10 months ago)
by
wdelano
Revision
107 -
Directory Listing
Modified
Sun Feb 22 16:04:49 2009 UTC
(11 years, 10 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
(11 years, 10 months ago)
by
wdelano
KEG_OPENMP ext
Revision
105 -
Directory Listing
Modified
Fri Feb 20 21:01:21 2009 UTC
(11 years, 10 months ago)
by
gilbertke
add job_contro.h
Revision
104 -
Directory Listing
Modified
Fri Feb 20 14:09:46 2009 UTC
(11 years, 10 months ago)
by
gilbertke
full dynamic memory allocation of molecule
Revision
103 -
Directory Listing
Modified
Thu Feb 19 01:37:38 2009 UTC
(11 years, 10 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
(11 years, 11 months ago)
by
gilbertke
combine rings and srings to eliminate duplication
Revision
98 -
Directory Listing
Modified
Mon Jan 19 01:04:10 2009 UTC
(12 years ago)
by
gilbertke
cleanup of k*.c parameter assignment routines
Revision
97 -
Directory Listing
Modified
Sun Jan 18 16:44:49 2009 UTC
(12 years ago)
by
gilbertke
cleanup and removal of amber and opls
Revision
90 -
Directory Listing
Modified
Fri Jan 16 21:55:34 2009 UTC
(12 years ago)
by
gilbertke
code cleanup
Revision
89 -
Directory Listing
Modified
Thu Jan 15 14:13:58 2009 UTC
(12 years 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
(12 years ago)
by
wdelano
fixed spurious debug output
Revision
87 -
Directory Listing
Modified
Mon Jan 12 17:11:11 2009 UTC
(12 years 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
(12 years 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
(12 years ago)
by
gilbertke
more cleanup and code removal
Revision
82 -
Directory Listing
Modified
Wed Dec 31 06:26:10 2008 UTC
(12 years ago)
by
wdelano
win32 fixes
Revision
81 -
Directory Listing
Modified
Wed Dec 31 06:25:39 2008 UTC
(12 years ago)
by
wdelano
win32 fixes
Revision
80 -
Directory Listing
Modified
Tue Dec 30 20:30:57 2008 UTC
(12 years ago)
by
wdelano
preproc
Revision
75 -
Directory Listing
Modified
Mon Dec 15 18:03:29 2008 UTC
(12 years, 1 month ago)
by
gilbertke
fixes in typeing to pass MMFF validation suite
Revision
74 -
Directory Listing
Modified
Mon Dec 15 04:49:34 2008 UTC
(12 years, 1 month ago)
by
wdelano
Revision
73 -
Directory Listing
Modified
Mon Dec 15 03:00:55 2008 UTC
(12 years, 1 month ago)
by
wdelano
Revision
69 -
Directory Listing
Modified
Mon Dec 15 00:03:56 2008 UTC
(12 years, 1 month ago)
by
wdelano
stdin redirection
Revision
68 -
Directory Listing
Modified
Wed Dec 10 15:37:34 2008 UTC
(12 years, 1 month 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
(12 years, 1 month 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
(12 years, 1 month 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
(12 years, 1 month 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
(12 years, 1 month 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
(12 years, 1 month ago)
by
wdelano
fixed typos
Revision
61 -
Directory Listing
Modified
Mon Dec 1 22:23:40 2008 UTC
(12 years, 1 month ago)
by
wdelano
minor
Revision
60 -
Directory Listing
Modified
Mon Dec 1 22:21:53 2008 UTC
(12 years, 1 month ago)
by
wdelano
minor change
Revision
59 -
Directory Listing
Modified
Mon Dec 1 22:17:35 2008 UTC
(12 years, 1 month ago)
by
gilbertke
deleting old h files
Revision
58 -
Directory Listing
Modified
Mon Dec 1 06:44:59 2008 UTC
(12 years, 1 month ago)
by
wdelano
code merge 20081130
Revision
57 -
Directory Listing
Modified
Tue Sep 30 00:49:05 2008 UTC
(12 years, 3 months ago)
by
tjod
Revision
56 -
Directory Listing
Modified
Tue Sep 30 00:40:05 2008 UTC
(12 years, 3 months ago)
by
tjod
osx doesn't like install -D, but mingw and linux need -D (for licenses/ file)
Revision
55 -
Directory Listing
Modified
Mon Sep 29 23:41:23 2008 UTC
(12 years, 3 months ago)
by
tjod
changes for mingw
Revision
54 -
Directory Listing
Modified
Mon Sep 29 23:37:10 2008 UTC
(12 years, 3 months ago)
by
tjod
changes for mingw
Revision
52 -
Directory Listing
Modified
Fri Sep 19 16:21:25 2008 UTC
(12 years, 3 months ago)
by
wdelano
Makefile.in now cleans Makefile
Revision
51 -
Directory Listing
Modified
Fri Sep 19 16:19:32 2008 UTC
(12 years, 3 months ago)
by
wdelano
first check in of pdb2pqr
Revision
48 -
Directory Listing
Modified
Thu Jul 31 16:34:52 2008 UTC
(12 years, 5 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
(12 years, 5 months ago)
by
wdelano
install licenses too
Revision
43 -
Directory Listing
Modified
Mon Jul 28 19:54:19 2008 UTC
(12 years, 5 months ago)
by
wdelano
add mengine license file
Revision
40 -
Directory Listing
Modified
Mon Jul 28 16:23:29 2008 UTC
(12 years, 5 months ago)
by
tjod
readd apbs files after mixup
Revision
39 -
Directory Listing
Modified
Mon Jul 28 16:22:02 2008 UTC
(12 years, 5 months ago)
by
tjod
housekeeping
Revision
38 -
Directory Listing
Modified
Fri Jul 25 21:48:14 2008 UTC
(12 years, 5 months ago)
by
tjod
make apbs executable apbs.exe
Revision
36 -
Directory Listing
Modified
Fri Jul 25 21:17:20 2008 UTC
(12 years, 5 months ago)
by
tjod
first commit of APBS
Revision
35 -
Directory Listing
Modified
Fri Jul 25 20:49:28 2008 UTC
(12 years, 5 months ago)
by
tjod
tweak installation scripts
Revision
34 -
Directory Listing
Modified
Wed Jul 23 19:12:47 2008 UTC
(12 years, 5 months ago)
by
tjod
remove include malloc.h for osx compatibility
Revision
33 -
Directory Listing
Modified
Wed Jul 23 01:04:58 2008 UTC
(12 years, 5 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
(12 years, 6 months ago)
by
tjod
correct python script to use mengine.exe
Revision
31 -
Directory Listing
Modified
Fri Jul 18 18:47:27 2008 UTC
(12 years, 6 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
(12 years, 6 months ago)
by
tjod
add files for configure and make
Revision
27 -
Directory Listing
Modified
Tue Jul 8 19:10:25 2008 UTC
(12 years, 6 months ago)
by
tjod
move mengine src to reflect new freemol directory structure
Revision
23 -
Directory Listing
Modified
Mon Jul 7 23:06:52 2008 UTC
(12 years, 6 months ago)
by
wdelano
changes for win32
Revision
22 -
Directory Listing
Added
Mon Jul 7 22:16:37 2008 UTC
(12 years, 6 months ago)
by
wdelano
initial checkin of mpeg_encode source