AMBER Archive (2002)

Subject: Re: Leap error: PDB file with more than 10000 residues

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Aug 06 2002 - 16:57:34 CDT

That "was" a bug, but applying bugfix.8 to leap will correct the
problem.

jim

On Tue, 6 Aug 2002, Pratul Agarwal wrote:

> I am trying to read in a PDB file with more than 10000 residues (about
> 18000 water molecules) and am running into the following problem (see
> error message below). Any suggestions for getting around the problem?
> I apologize if this has been discussed previously, but a search of mail
> archives did not help.
>
> --------
> > complex = loadpdb complex.pdb
> Loading PDB file: ./complex.pdb
> -- residue 10000: duplicate [] atoms (total 26739)
>
> ATOM NAMES IN EACH RESIDUE MUST BE UNIQUE:
> (same-name atoms are reduced to a single atom)
>
> Unknown residue: number: 9999 type: Terminal/last
> ..relaxing end constraints to try for a dbase match
> -no luck
> Creating new UNIT for residue: sequence: 10000
> Created a new atom named: within residue: .R< 10000>
> total atoms in file: 61641
> The file contained 1 atoms not in residue templates
> --------
>
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