[gmx-users] genconf,grompp

[Justin A. Lemkul]

You haven't answered any of the questions I asked in my previous reply:

http://lists.gromacs.org/pipermail/gmx-users/2012-March/069235.html

If you want free help, you have to be willing to make it easy.  We can't see 
inside your mind as to what's going on.  None of the information you have posted 
is suggestive of any error, and we don't even know what the error message is 
because you haven't posted it (scroll up in your terminal).

-Justin

saly jackson wrote:
> Hi all
> 
> 
> In the following you can see the format of H-largebox.gro including my 
> desired number of atoms, but when I apply the following grompp command 
> with and with out maxwarn
> 
> I see the following error:
> -------------------------------------------------------
> Program grompp, VERSION 4.5.4
> Source code file: grompp.c, line: 1370
> 
> Fatal error:
> There was 1 error in input file(s)
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
> 
> "Rat-tat-tat Ka boom boom" (The Smashing Pumpkins)
> 
> 
> 
>  genconf -f H.gro -nbox 10 100 100 -o H-largebox.gro
>  > grompp -f minim.mdp -c H-largebox.gro -p topol.top -o HMin.tpr -maxwarn 1
> 
> 
> 
> Great Red Owns Many ACres of Sand
> 60000
>     1DRG    CAA    1   0.495  -0.175  -0.072  0.0000  0.0000  0.0000
>     1DRG    CAB    2   0.483  -0.311  -0.143  0.0000  0.0000  0.0000
>     1DRG    CAC    3   0.388  -0.406  -0.069  0.0000  0.0000  0.0000
>     1DRG    CAD    4   0.451  -0.463   0.058  0.0000  0.0000  0.0000
>     1DRG    CAE    5   0.352  -0.557   0.127  0.0000  0.0000  0.0000
>     1DRG    CAF    6   0.415  -0.613   0.255  0.0000  0.0000  0.0000
>     2DRG    CAA    7   0.495  -0.175  -0.072  0.0000  0.0000  0.0000
>     2DRG    CAB    8   0.483  -0.311  -0.143  0.0000  0.0000  0.0000
>     2DRG    CAC    9   0.388  -0.406  -0.069  0.0000  0.0000  0.0000
>     2DRG    CAD   10   0.451  -0.463   0.058  0.0000  0.0000  0.0000
>     2DRG    CAE   11   0.352  -0.557   0.127  0.0000  0.0000  0.0000
>     2DRG    CAF   12   0.415  -0.613   0.255  0.0000  0.0000  0.0000
>     3DRG    CAA   13   0.495  -0.175  -0.072  0.0000  0.0000  0.0000
>     3DRG    CAB   14   0.483  -0.311  -0.143  0.0000  0.0000  0.0000
> 
> 
> Thanks
> 
> Nahid
> 

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

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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