[gmx-users] Atomtype CCL4 not found

[Justin A. Lemkul]

ahmet yıldırım wrote:
> Then, what should I do?
> 

You've somehow created a topology that does not conform to the requirements of 
the force field.  Fix it so that it does.

-Justin

> 29 Mart 2011 16:36 tarihinde Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> yazdı:
> 
> 
> 
>     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> <mailto: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> <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 <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

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