On Fri, Dec 08, 2017, Holger Gohlke wrote:
>
> Nadine came across the issue that in ... /dat/leap/lib/aminont12.lib the
> names of ACE hydrogens were changed from HH31, HH32, HH33 to H1, H2, H3.
>
> While this seems nicer, it means that we would need to redo all computations
> for the FEW tutorial.
>
> Would it be possible that we also keep the old HH31, HH32, HH33 names for
> backward compatibility?
You might be able to just add an "addPdbAtomMap" command to your leaprc
files -- that would convert the old atom names in input PDB files to the new
standard.
Less attractive, but probably still workable: load the old ACE library after
loading aminont12.lib: that should also get you the old behavior.
....dac
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Received on Fri Dec 08 2017 - 06:00:07 PST
