On Mon, Jan 02, 2012, יוכבד wrote:
> I'm trying to use antechamber and leap to get .top and .crd files for a
> heme molecule.
Antechamber doesn't know how to deal with transition metals. I'm guessing
that atom 76 is what was supposed to be the iron.
(I don't see that gaff has any atom type for Fe.)
Of course, there should be an understandable error message rather than just
bad output. Some enterprising developer (or Junmei himself) should see if we
can get antechamber to trap unsupported atoms on input (even gout input) and
exit with a useful message.
Also, we really need an expanded description in the Users' Manual on the
limitations of antechamber.
...thanks....dac
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Received on Mon Jan 02 2012 - 06:30:04 PST
