[gmx-users] x2top

[David]

On Tue, 2003-09-02 at 21:14, Albert Sun wrote:
> Dear Users,
> I am trying to form  .top file by x2top.  I used an example
> file (speptide.gro)  inside tutor/speptide/
>  
> and comment:
>  
> x2top -f speptide.gro -o x2.top -r x2.rtp
> 
> Fatal error: No forcefield type for atom CB (6) with 2 bonds
> 
> Could any advise me what is the problem and how to solve it?
> 
The problem is that the program is too simple to do such complicated
things. For small molecules you use the prodrg program, for proteins
pdb2gmx and for large, simple molecules you can use x2top after editing
the appropriate n2t file.


> Thanks in advance!
> 
> Regards,
> 
> Albert
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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