AMBER Archive (2006)

Subject: RE: AMBER: parmchk error

From: Ross Walker (
Date: Mon Jun 12 2006 - 10:31:59 CDT

Hi Evan,

> I have used antechamber to set up a prepi file for an organic ligand
> I want to study. The ligand has 117 atoms. There are two missing
> parameters, and so I tried to run parmchk to create an frcmod file.
> However, I am met with many repetitions of the following:
> Info: the atom number exceeds the MAXATOM, reallocate memory
> automatically
> which doesn't cause much concern, but then the following
> error occurs
> many times:
> Unrecognized atomic name , exit
> which is followed by a segmentation fault. Can anybody suggest what
> the problem is?

I suspect your input file has the incorrect format and/or this has lead to
problems in the prep file. Can you post the input file and the prep file
that you got (or send them to me privately). This will make it easier to see
what is going wrong.

All the best

|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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