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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 04 2009 - 04:00:02 PST
