[ViewVC] Log of: OpenMD/trunk/src/applications/atom2md/atom2md.cpp

Revision 1399 - (view) (annotate) - [select for diffs]
Modified Thu Dec 24 05:45:30 2009 UTC (15 years, 4 months ago) by gezelter
File length: 16346 byte(s)
Diff to previous 1390

fixing atom2md and bringing it up to speed with OpenBabel 2.2.3

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
File length: 16295 byte(s)
Diff to previous 1290

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1290 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 19:51:45 2008 UTC (16 years, 7 months ago) by cli2
File length: 16284 byte(s)
Diff to previous 1210

Inversion fixes and amber mostly working

Revision 1210 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
File length: 16289 byte(s)
Diff to previous 1021

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.

Revision 1021 - (view) (annotate) - [select for diffs]
Modified Wed Aug 2 19:40:39 2006 UTC (18 years, 9 months ago) by gezelter
File length: 12921 byte(s)
Diff to previous 1020

starting change of file formats

Revision 1020 - (view) (annotate) - [select for diffs]
Added Wed Aug 2 18:06:18 2006 UTC (18 years, 9 months ago) by gezelter
File length: 10530 byte(s)

Changing atom2mdin into atom2md to reflect new unified file format

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