[gmx-users] Atomtype CCL4 not found

[Justin A. Lemkul]

ahmet yıldırım wrote:
> 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".
> 

Exactly as I said, capitalization is your issue.  CCl4 and CCL4 are not the same.

-Justin

> 2011/3/29 Justin A. Lemkul <jalemkul at vt.edu <mailto:jalemkul at vt.edu>>
> 
> 
> 
>     ahmet yıldırım 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

-- 
========================================

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

========================================