Dear all,
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??
Thank you very much
Giulia
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Received on Mon May 19 2014 - 00:30:02 PDT
