[gmx-users] Atomtype CCL4 not found

[Rausch, Felix]

I suppose the term "CCL4" is contained somewhere in the files you use (.top or #included .itp). So dont search in the force field folder but in your working directory. If you found the occurence, replace it with CCl4.
For further help it would be better to know the exact error message and/or info what you are trying to do.
 
Good luck.
Felix

________________________________

Von: gmx-users-bounces at gromacs.org im Auftrag von ahmet yildirim
Gesendet: Di 29.03.2011 15:35
An: jalemkul at vt.edu; Discussion list for GROMACS users
Betreff: Re: [gmx-users] Atomtype CCL4 not found


Dear Justin,


There is "CCl4  12.011   ;     carbon in carbontetrachloride (solvent)" in the gromos43a1.ff/atomtypes.atp file. 
But I still have the error "Atomtype CCL4 not found".


2011/3/29 Justin A. Lemkul <jalemkul at vt.edu>




	ahmet yildirim wrote:
	

		Dear users,
		
		Force field: 43a1
		water model: spc
		
		After this command:grompp -f em.mdp -p topol.top -c solvated.gro -o em.tpr
		
		I have the following error:
		
		Fatal error:
		Atomtype CCL4 not found
		
		What should I do?
		
		


	Use an appropriate atom type.  The issue is probably capitalization somewhere, i.e. CCl4 rather than CCL4.  See atomtypes.atp.
	
	-Justin
	
	


		-- 
		Ahmet YILDIRIM
		
		


	-- 
	========================================
	
	Justin A. Lemkul
	Ph.D. Candidate
	ICTAS Doctoral Scholar
	MILES-IGERT Trainee
	Department of Biochemistry
	Virginia Tech
	Blacksburg, VA
	jalemkul[at]vt.edu <http://vt.edu/>  | (540) 231-9080
	http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
	
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Ahmet YILDIRIM

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