On Sun, Jun 21, 2015, Jean-Patrick Francoia wrote:
>
> Could you enlighten me on how Amber/xleap uses the files in /dat/reslib ?
LEaP makes no use of the sorts of files in the dat/reslib directory. Neither
does NAB (any more): these are very old files that were once used by NAB
to build molecules from pdb files. We shifted many years ago to using .off
(aka .lib) files as the primary way of connecting to Amber. See the
"getpdb_prm()" command, which is now the correct way to load a pdb file and
connect each residue to its Amber library.
The reslib files are still there, but only backwards compatibility with some
(now quite old) programs that use them. Apologies for the confusion: I'll see
if we can get rid of the directory entirely, or at least warn users about what
it really is.
....dac
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Received on Sun Jun 21 2015 - 10:30:02 PDT
