Dear Giulia Palermo,
You could try R.E.D. Server Dev/PyRED: it handles all the elements of
the periodic table
http://q4md-forcefieldtools.org/REDServer-Development/
See
http://q4md-forcefieldtools.org/REDServer-Development/Documentation/
http://q4md-forcefieldtools.org/Tutorial/Tutorial-4.php
regards, Francois
> I am parametrizing a molecule containing one Gold (Au+). The gold atom is
> bonded to a Phosphorus and to the nitrogen of a histidine. Thus, I am
> dealing with this bond: N-Au=P.
>
> I have already optimized the strugture with gaussian and I am now
> performing the standard procedure with antechamber, in order to obtain the
> RESP charges. When running antechamber in the following way:
>
> antechamber -i file.log -fi gout -o AAA.prepc -fo prepc -nc 1 -m 1 -rn AAA
> -c resp
>
> I have the following error:
>
> For atom[29]:Au1, the best APS is not zero, bonds involved by this atom are
> frozen
>
> Error: No ESP fitting centers and fitting values exist, adding 'iop(6/33=2)
> iop(6/42=6) iop(6/50=1)' to the keyword list
> Error: cannot run "/software/amber/amber12/bin/espgen -o ANTECHAMBER.ESP -i
> aur_his_esp.log" in resp() of charge.c properly, exit
>
>
> Reading the mailing list, I see that it has been suggested to modify the
> g09 output substututing Au with an other atom. I also tried this option,
> substituting Au with O, but the problem persists.
>
> Do you have any idea that can hel me??
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Received on Mon May 19 2014 - 10:30:02 PDT
