[gmx-users] Atomtype CCL4 not found

Rausch, Felix frausch at ipb-halle.de
Tue Mar 29 15:40:17 CEST 2011

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.


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 A. Lemkul
	Ph.D. Candidate
	ICTAS Doctoral Scholar
	Department of Biochemistry
	Virginia Tech
	Blacksburg, VA
	jalemkul[at]vt.edu <http://vt.edu/>  | (540) 231-9080
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