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