Revision 3432 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (15 years, 11 months ago) by gezelter
File length: 716 byte(s)
Diff to previous 3342

Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

updating configure process

Revision 3319 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (16 years, 5 months ago) by gezelter
File length: 618 byte(s)
Diff to previous 2714

Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Since status.F90 is used by interpolation.F90, the former needs to be listed above the later in the Makefile.

Revision 2709 - (view) (annotate) - [select for diffs]
Modified Fri Apr 14 20:04:31 2006 UTC (18 years, 2 months ago) by gezelter
File length: 597 byte(s)
Diff to previous 2469

bug fixes for interpolation module

End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 2180 - (view) (annotate) - [select for diffs]
Modified Tue Apr 12 21:28:07 2005 UTC (19 years, 2 months ago) by gezelter
File length: 571 byte(s)
Diff to previous 2157

cleaned up vector_class memory leak fix by deallocating in reverse
order of how we allocated.  Also migrated MoLocator into utils directory

added some stuff to clean out module files during "make clean"

Revision 2025 - (view) (annotate) - [select for diffs]
Modified Tue Feb 15 05:08:57 2005 UTC (19 years, 4 months ago) by gezelter
File length: 488 byte(s)
Diff to previous 1996

added residentMem

adding physmem

Revision 1974 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:42:12 2005 UTC (19 years, 5 months ago) by tim
File length: 460 byte(s)
Diff to previous 1964

minor change in BitSet

adding boost::any

Revision 1951 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (19 years, 5 months ago) by gezelter
File length: 430 byte(s)
Diff to previous 1946

moved Package variable into subdirectory makefiles to speed up
the building process

fixing for gnugetopt