AMBER Archive (2009)

Subject: [AMBER] problem with antechamber

From: sculiujl (sculiujl_at_163.com)
Date: Fri Dec 04 2009 - 05:38:04 CST

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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