Re: [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-boun...@gromacs.org im Auftrag von ahmet yildirim
Gesendet: Di 29.03.2011 15:35
An: jalem...@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 <jalem...@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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