Hi,
It is difficult to figure out why antechamber fails without the files. Could
you attach the pdb or the input files produced by antechamber? It seems your
molecule is pretty big and it has are at least 112 atoms.
Best
Junmei
2009/12/4 sculiujl <sculiujl.163.com>
>
> Hi amber users,
> I want to calculate the resp charge of the substrate with antechamber.
> > antechamber -i sub.pdb -fi pdb -o sub.com -fo gzmat
> The atom number exceeds the MAXATOM, reallocate memory
> Info: the bond number exceeds MAXBOND, reallocate memory automatically
> > g98 sub.com &
> Error on Z-matrix card number 112
> multiple references to a center on the same card.
> Z-matrix conversion failed in RedStc.
> Error termination via Lnk1e in /usr/local/g98/l101.exe
>
> However, when I convert the format to the cartesian
> > antechamber -i sub.pdb -fi pdb -o sub.com -fo gcrt
> > g98 sub.com &
> ShPair-CalcS2-2 allocation failure: iend,mxcore= 3273186 3101448
> Error termination via Lnk1e in /usr/local/g98/l701.exe.
> Any comments will be helpful.
> Thank you in advance.
> liujl
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Received on Wed Dec 09 2009 - 15:30:04 PST
