[gmx-users] Fatal error: Atom O in residue COC 1 not

[David]

On Wed, 2004-11-24 at 10:05 -0800, Yunfeng Hu wrote:
> Yes, I am very sure of it.
> 
try pdb2gmx -ter

> Date: Wed, 24 Nov 2004 09:09:26 +0100
> From: Florian Haberl <Florian.Haberl at chemie.uni-erlangen.de>
> Subject: Re: [gmx-users] Fatal error: Atom O in residue COC 1 not
> 	found in rtp	entry with 22 atoms
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <200411240909.26128.Florian.Haberl at chemie.uni-erlangen.de>
> Content-Type: text/plain;  charset="iso-8859-1"
> 
> On Tuesday 23 November 2004 20:23, Yunfeng Hu wrote:
> > Hi, I edited ffG43a1.rtp and ffG43a1.hdb to incorporate my new ligand.
> > However I still get the following error when using pdb2gmx -ignh -f
> > cocaine.pdb -o cocaine.gro -p cocaine.top
> 
> Have you used the right force field with pdb2gmx ?
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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