On Sun, Feb 24, 2013, Marek Maly wrote:
>
> I would like to know if it is possible to change the default Antechamber
> limit of 6 bonded atoms
> (to the given atom) e.g. by increasing value of some "MaxBonds" parameter
> from default 6 to desired number in some antechamber source file (and
> recompiling) or for the moment this limitation is absolute
> i.e. no way to increase limitation of 6 bonded atoms ?
Antechamber deals with a (large) subset of "organic molecules"; it doesn't
know about any atom types that would be bonded to more than 6 other atoms.
I'm guessing that not only the input files (in $AMBERHOME/dat/antechamber) but
also the internal logic of the chemical similarity routines would need to be
changed to accommodate what is really a different class of molecule.
So I think the short answer is "no".
....dac
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Received on Sun Feb 24 2013 - 07:30:02 PST
