[gmx-users] pairing error

[mohit kumar]

still im getting problem, i checked the funct its have numerical
value..stilll getting problem..do i have to install gromac 3 version for
that..coz i having 4.0.5 version...

On Thu, Aug 6, 2009 at 3:22 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> mohit kumar wrote:
>
>> but i dnt find any 'type' column in my topology file..the grompp programm
>> with this top file works gud in 3.3 version..im having 4.0.5 version..is
>> that can be issue?? shud i try in 3.3 version
>>
>>
> This may be some new error-checking mechanism introduced in version 4.0.
>  In your topology, a function type for pairs should be defined, according to
> the header of this section (from pdb2gmx):
>
> [ pairs ]
> ;  ai    aj funct            c0            c1            c2            c3
>
> If your "funct" column is blank or says "0" then that could be giving the
> error.
>
> -Justin
>
>  On Thu, Aug 6, 2009 at 2:48 PM, Justin A. Lemkul <jalemkul at vt.edu<mailto:
>> jalemkul at vt.edu>> wrote:
>>
>>
>>
>>    mohit kumar wrote:
>>
>>        im running energy minimization for POPC bilayer but its showing
>>        error which i cant figure out
>>
>>        -- -------------------------------------------------------
>>        Program grompp, VERSION 4.0.5
>>        Source code file: topdirs.c, line: 99
>>
>>        Fatal error:
>>        Invalid pairs type 0
>>
>>        what does this pair type mean and how can i solve it?? plz help me
>>
>>
>>    The error message is pretty clear.  Somewhere within the topology,
>>    you have a "0" in the "type" column, which doesn't correspond to any
>>    known pair type.
>>
>>    -Justin
>>
>>
>>
>>        MOHIT KUMAR
>>        Molecular Biochemistry & Biophysics
>>        Graduate Student
>>        Illinois Institute of Technology
>>        Chicago,IL, USA
>>
>>
>>
>>  ------------------------------------------------------------------------
>>
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>>
>>    --    ========================================
>>
>>    Justin A. Lemkul
>>    Ph.D. Candidate
>>    ICTAS Doctoral Scholar
>>    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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>>
>>
>>
>>
>> --
>> MOHIT KUMAR
>> Molecular Biochemistry & Biophysics
>> Graduate Student
>> Illinois Institute of Technology
>> Chicago,IL, USA
>>
>>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> 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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-- 
MOHIT KUMAR
Molecular Biochemistry & Biophysics
Graduate Student
Illinois Institute of Technology
Chicago,IL, USA
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