AMBER Archive (2009)

Subject: Re:Re: [AMBER] problem with antechamber

From: sculiujl (sculiujl_at_163.com)
Date: Fri Dec 04 2009 - 06:18:24 CST

Thank you for your reply. There is not metal atom in my system .They are all C, H and O. May I calculate the esp through normal gaussian job without using antechamber? If that can I use antechamber to product the prep file

ÔÚ2009-12-04£¬"Raja Pandian" <chemistryraj_at_gmail.com> дµÀ£º
Hi,
Do you any metal ion in your system?
If yes, it is not possible to do antechamber for metal system.
Otherwise run your gaussian calculation once again. It may because of normal termination...
And then proceed antechamber.

2009/12/4 sculiujl <sculiujl_at_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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