From: Hannes Loeffler (Hannes.Loeffler_at_stfc.ac.uk)
Date: Mon Apr 16 2012 - 03:34:41 CDT
It would be useful if you supplied a meaningful subject line in your
email. Next, you should have a look into your PDB file and actually
investigate why you have those duplicate residues. You may also want
to find out how to properly parameterise the heme group and read up on
that in the literature.
Your problem at this stage is not NAMD and actually you got that error
message with VMD. But VMD is not the problem either.
Hannes.
On Sat, 14 Apr 2012 14:26:21 +0800
Vidhya Sankar <vidhyasankar7928_at_yahoo.com> wrote:
> Dear Namd user ,
> I am beginner of Namd when i run .pgn
> file in VMD terminal i got the following error could any one help me
> to solve the errror or at least pontout previous discussion of same
> error in the namd mailing list
>
> duplicate residue key 142
> ERROR: failed on residue ALA from pdb file
> duplicate residue key 143
> ERROR: failed on residue HIS from pdb file
> duplicate residue key 144
> ERROR: failed on residue LYS from pdb file
> duplicate residue key 145
> ERROR: failed on residue TYR from pdb file
> duplicate residue key 146
> ERROR: failed on residue HIS from pdb file
> unknown residue type HEM
> extracted 1149 residues from pdb file
> Info: generating structure...
> unknown residue type HEM
> ERROR: failed on end of segment
> MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over.
>
> Thanks in advance
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