Dear Paul,
I just send an email to Fengxue Li about a similar problem - I guess
(I do not know the source code of Antechamber).
the subject of the email is:
Re: [AMBER] Probelm with antechamber for resp charge derivation
"the actual number of rings (810)" ???
Does it mean you have 810 rings in your molecule? I do not think
Antechamber can handle that - R.E.D. Python I think does for large
conjugated molecules, which cannot be split into elementary building
blocks.
regards, Francois
> I am trying RESP charge fitting using
> ANTECHAMBER. I have used gaussian09 to generate the .esp file. Now
> when I'm trying to generate .prepin file for LEAP
> using command -
>
> antechamber -i name_ini.esp -fi gesp -o name.prepin -fo prepi -c resp
> -s 2 -rn name -at amber -nc 1
>
> the output given is like the following-
>
>
> Info: the atom number exceeds the MAXATOM, reallocate memory automatically
> Info: the actual number of rings (810) exceeds the defaut ring size
> (500), reallocate memory automatically
> For atom[725]:O137, the best APS is not zero, bonds involved by this
> atom are frozen
>
> For atom[746]:O139, the best APS is not zero, bonds involved by this
> atom are frozen
>
> For atom[929]:O175, the best APS is not zero, bonds involved by this
> atom are frozen
>
> For atom[2060]:Zn1, the best APS is not zero, bonds involved by this
> atom are frozen
>
> ---Judge bond type for Residue 1 with ID of 1 and Name of HCA ---
> Error: cannot run "/usr/local/AMBER12/amber12/bin/bondtype -j full -i
> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in
> judgebondtype() of antechamber.c properly, exit
> I
> Two files are generated in that directory (
> ANTECHAMBER_BOND_TYPE.AC0, ATOMTYPE.INF).
>
> I have not been able to identify the problem.Please help me in
> setting this up.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Sep 25 2013 - 03:00:08 PDT
