[gmx-users] OWT5 not found in Charmmff

Mark Abraham mark.abraham at anu.edu.au
Sun Sep 12 13:31:50 CEST 2010



----- Original Message -----
From: Yao Yao <yao0o at ymail.com>
Date: Saturday, September 11, 2010 10:00
Subject: [gmx-users] OWT5 not found in Charmmff
To: gmx-users at gromacs.org

> 
> 
> 
> I am running tip5p in charmm force field in gmx. In energy 
> minimization step, it gives an error msg as below. I just simply 
> added it in atomtypes.atp in charmm27.ff, but still it doesn't 
> work. Does anyone know how to solve it?

Depends what you've done. My instructions about copying the charmm27.ff directory should have worked. More than tip5p.itp is required, and it has to go where pdb2gmx will find it - either in the local copy of the directory, or in the $GMXLIB version..

Mark


> -------------------------------------------------------
> > Program grompp, VERSION 4.5-beta3
> > Source code file: toppush.c, line: 1166
> > 
> > Fatal error:
> > Atomtype OWT5 not found
> > For more information and tips for troubleshooting, please
> > check the GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> > ------------------------------------------------------
> > 
> >>
> 
> 
>       
> 
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