[gmx-users] problem in generation of tpr file

[Anushree Tripathi]

I have replaced all HW by H in ffnonbonded.itp.After executing the command:
grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr

I am getting this error:

File input/output error:
dppc128.gro

should I replace all HW with H (without delecting numbers that is given in
dppc128.pdb alongwith HW) in dppc128.pdb file?








On Mon, Jan 23, 2012 at 6:41 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Anushree Tripathi wrote:
>
>> I am going through the Justin Lemku tutorial for KALP15 in DPPC.  I have
>> reached step three, when I try to generate a trp file for DPPC only by
>> means of :
>>
>> grompp -f minim.mdp -c dppc128.gro -p topol_dppc.top -o em.tpr
>>
>> I get the following warning:
>>
>> Fatal error:
>> Atomtype OW not found
>>
>> Any idea as to what causes this problem?
>>
>
> You constructed the force field incorrectly by deleting or commenting out
> a line (or more) related to OW.  Re-check the instructions provided in the
> tutorial.
>
> -Justin
>
> --
> ==============================**==========
>
> Justin A. Lemkul
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> Virginia Tech
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> jalemkul[at]vt.edu | (540) 231-9080
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