[gmx-users] tfe

[Justin A. Lemkul]

shahrbanoo karbalaee wrote:
> Dear justin  and mark
> hi again
>  I  work in tfe.pdb with polar hydrogen from prodrg.and with commnad
> genbox -cp -- ci tfe.gro  -nmol  50 -o mtfe.gro  AND    command genbox
> -cp mtfe.gro -cs  -out2
> make the file peptide ,tfe ,water .then by change number the mole it
> will make 30%.and edit topology file with add include tfe.itp and
> correct the num solvents.
> now the run grompp but I get error that I donot find tfe.itp.what do I
> do.the sentence error is no such molecule type TFE.and source code
> file toppush .c line 1396.
> 

Then you've not included tfe.itp properly.  That is, you've either included in 
the wrong order or you've made a typo.  Check your .top carefully, as well as 
the tfe.itp, to ensure that you are using the naming scheme you think you are.

-Justin

> best
> 

-- 
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Justin A. Lemkul
Graduate Research Assistant
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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