[gmx-users] Atomtype CCL4 not found

[ahmet yıldırım]

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 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 | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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-- 
Ahmet YILDIRIM
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