---------- Forwarded message ----------
Date: Wed, 5 Mar 2003 08:32:08 +0000
From: kinsellg <kinsellg.tcd.ie>
To: amber.heimdal.compchem.ucsf.edu
Subject: Max residues
Hi all,
Are the maximum number of residues that leap can read in set at 10,000 and
if so how does one go about increasing this number???
I have created a protein bilayer simulation cell (pdb file), with quite a
large number of water molecules. The number of residues appears to be too
much for leap which deletes some of the water molecules present leaving a
total of 10000 residues in the resulting saved pdb file.
Many thanks,
Gemma
The error:
> a1aa = loadpdb biphasic.pdb
Loading PDB file: ./biphasic.pdb
-- residue 10000: duplicate [] atoms (total 39384)
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: 79952
The file contained 1 atoms not in residue templates
Received on Wed Mar 05 2003 - 18:53:01 PST
