Re: [AMBER-Developers] Names of ACE hydrogens

From: David A Case <david.case.rutgers.edu>
Date: Fri, 8 Dec 2017 08:39:09 -0500

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


_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Dec 08 2017 - 06:00:07 PST
Custom Search