On Fri, Apr 04, 2014, CHRISTOPHER PATRICK MCNARY wrote:
>
> I'm trying to convert a gesp file that contains a metal to a mol2 or
> prepin or pdb file. Every time I run antechamber to do the conversion I
> get this error:
>
> For atom[14]:Zn1, the best APS is not zero, bonds involved by this atom
> are frozen (nothing is frozen in the input .com file)
Antechamber is for organic molecules; it cannot handle transition metal ions.
You can use resp directly to derive RESP charges from electratstic potentials
determined from Gaussian.
[For developers and/or Junmei: there should be better error messages when
antechamber finds elements it is not prepared to handle.]
....dac
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Received on Fri Apr 04 2014 - 13:00:03 PDT
