[gmx-users] Atomtype CCL4 not found

[ahmet yıldırım]

Then, what should I do?

29 Mart 2011 16:36 tarihinde Justin A. Lemkul <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>>
>>
>>
>>
>>
>>    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
>
> ========================================
> --
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-- 
Ahmet YILDIRIM
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